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IBS-ZINC02381833

 MMsINC code: MMs01848096
Type: Neutral
Formula: C19H20ClN5O2S
SMILES:   Clc1cc(OC)c(NC(=O)CSc2nnc(n2CC)-c2cccnc2)cc1C
InChI:   InChI=1/C19H20ClN5O2S/c1-4-25-18(13-6-5-7-21-10-13)23-24-19(25)28-11-17(26)22-15-8-12(2)14(20)9-16(15)27-3/h5-10H,4,11H2,1-3H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.921 g/mol  logS: -6.19683  SlogP: 4.32762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00909646  Sterimol/B1: 2.24692  Sterimol/B2: 2.7196  Sterimol/B3: 3.37002
  Sterimol/B4: 8.17415  Sterimol/L: 21.4739 
 
 Surface and Volume Properties
  Accessible surface: 694.393  Positive charged surface: 442.517  Negative charged surface: 251.876  Volume: 373.75
  Hydrophobic surface: 546.514  Hydrophilic surface: 147.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.