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IBS-ZINC02448955

 MMsINC code: MMs01867847
Type: Tautomer
Formula: C19H21ClN4S
SMILES:   Clc1ccc(cc1)CN1CCN(CC1)c1ncnc2sc(C)c(c12)C
InChI:   InChI=1/C19H21ClN4S/c1-13-14(2)25-19-17(13)18(21-12-22-19)24-9-7-23(8-10-24)11-15-3-5-16(20)6-4-15/h3-6,12H,7-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.924 g/mol  logS: -5.81412  SlogP: 4.55014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102753  Sterimol/B1: 2.46663  Sterimol/B2: 4.24456  Sterimol/B3: 4.50723
  Sterimol/B4: 7.69504  Sterimol/L: 17.8959 
 
 Surface and Volume Properties
  Accessible surface: 607.232  Positive charged surface: 360.919  Negative charged surface: 242.361  Volume: 348.375
  Hydrophobic surface: 526.676  Hydrophilic surface: 80.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01867846
IBS-ZINC02448955