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IBS-ZINC02415266

 MMsINC code: MMs01856590
Type: Neutral
Formula: C19H20ClN5O2S
SMILES:   Clc1cc(OC)c(NC(=O)CSc2nnc(n2CC)-c2ccncc2)cc1C
InChI:   InChI=1/C19H20ClN5O2S/c1-4-25-18(13-5-7-21-8-6-13)23-24-19(25)28-11-17(26)22-15-9-12(2)14(20)10-16(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)=108.053 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: 0.00924566  Sterimol/B1: 2.25985  Sterimol/B2: 2.60643  Sterimol/B3: 3.37223
  Sterimol/B4: 8.29451  Sterimol/L: 20.8192 
 
 Surface and Volume Properties
  Accessible surface: 681.67  Positive charged surface: 436.469  Negative charged surface: 245.201  Volume: 373.375
  Hydrophobic surface: 534.891  Hydrophilic surface: 146.779
 
 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.