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ANALYTICONDISCOVERY-ZINC04222253

 MMsINC code: MMs00030682
Type: Neutral
Formula: C21H22N4O3S2
SMILES:   s1cccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)C4NCSC4)C3)C2=O)cc1
InChI:   InChI=1/C21H22N4O3S2/c26-19(16-10-29-11-22-16)23-13-5-6-25-17(9-13)20(27)24-15-4-3-12(8-14(15)21(25)28)18-2-1-7-30-18/h1-4,7-8,13,16-17,22H,5-6,9-11H2,(H,23,26)(H,24,27)/t13-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.564 g/mol  logS: -5.16299  SlogP: 2.1191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395152  Sterimol/B1: 2.44963  Sterimol/B2: 3.68563  Sterimol/B3: 5.03966
  Sterimol/B4: 5.5267  Sterimol/L: 21.6893 
 
 Surface and Volume Properties
  Accessible surface: 681.354  Positive charged surface: 392.67  Negative charged surface: 288.684  Volume: 390
  Hydrophobic surface: 468.95  Hydrophilic surface: 212.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.