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ANALYTICONDISCOVERY-ZINC04235875

 MMsINC code: MMs00031622
Type: Neutral
Formula: C18H16N4O4S
SMILES:   s1cc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)C(=O)N)C2=O)cc1
InChI:   InChI=1/C18H16N4O4S/c19-15(23)18(26)21-4-5-22-14(8-21)16(24)20-13-2-1-10(7-12(13)17(22)25)11-3-6-27-9-11/h1-3,6-7,9,14H,4-5,8H2,(H2,19,23)(H,20,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.416 g/mol  logS: -4.35006  SlogP: 0.5055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116635  Sterimol/B1: 3.23059  Sterimol/B2: 3.94187  Sterimol/B3: 4.61423
  Sterimol/B4: 6.12384  Sterimol/L: 17.2279 
 
 Surface and Volume Properties
  Accessible surface: 584.119  Positive charged surface: 315.937  Negative charged surface: 268.182  Volume: 325
  Hydrophobic surface: 357.43  Hydrophilic surface: 226.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.