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IBS-ZINC05310284

 MMsINC code: MMs01938101
Type: Neutral
Formula: C16H16ClN5OS
SMILES:   Clc1cc2[nH]c(SCC(=O)Nc3ccc(N(C)C)cc3)nc2nc1
InChI:   InChI=1/C16H16ClN5OS/c1-22(2)12-5-3-11(4-6-12)19-14(23)9-24-16-20-13-7-10(17)8-18-15(13)21-16/h3-8H,9H2,1-2H3,(H,19,23)(H,18,20,21)

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Potential Energy
Epot(MMFF94)=83.3733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.857 g/mol  logS: -6.06477  SlogP: 3.4081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00966027  Sterimol/B1: 2.1739  Sterimol/B2: 2.28778  Sterimol/B3: 3.21318
  Sterimol/B4: 5.60913  Sterimol/L: 22.0043 
 
 Surface and Volume Properties
  Accessible surface: 611.379  Positive charged surface: 385.457  Negative charged surface: 225.922  Volume: 321.625
  Hydrophobic surface: 456.589  Hydrophilic surface: 154.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.