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ANALYTICONDISCOVERY-ZINC08296559

 MMsINC code: MMs00039453
Type: Neutral
Formula: C22H23N3O3S2
SMILES:   S(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CCC3NC(=O)CSC)C2=O)cc1
InChI:   InChI=1/C22H23N3O3S2/c1-29-12-19(26)23-18-9-10-25-20(18)21(27)24-17-8-5-14(11-16(17)22(25)28)13-3-6-15(30-2)7-4-13/h3-8,11,18,20H,9-10,12H2,1-2H3,(H,23,26)(H,24,27)/t18-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.576 g/mol  logS: -6.73879  SlogP: 3.0899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828803  Sterimol/B1: 2.11717  Sterimol/B2: 2.53678  Sterimol/B3: 6.19972
  Sterimol/B4: 8.92086  Sterimol/L: 21.0109 
 
 Surface and Volume Properties
  Accessible surface: 709.4  Positive charged surface: 388.81  Negative charged surface: 310.784  Volume: 401
  Hydrophobic surface: 498.707  Hydrophilic surface: 210.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.