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IBS-ZINC02353627

 MMsINC code: MMs01841172
Type: Neutral
Formula: C18H17ClN4O3S
SMILES:   Clc1ccc(N2C(=O)c3c4CCN(Cc4sc3N(CC(=O)N)C2=O)C)cc1
InChI:   InChI=1/C18H17ClN4O3S/c1-21-7-6-12-13(8-21)27-17-15(12)16(25)23(11-4-2-10(19)3-5-11)18(26)22(17)9-14(20)24/h2-5H,6-9H2,1H3,(H2,20,24)

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Potential Energy
Epot(MMFF94)=85.4423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.878 g/mol  logS: -4.73588  SlogP: 2.72787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723733  Sterimol/B1: 3.46962  Sterimol/B2: 3.89131  Sterimol/B3: 4.47654
  Sterimol/B4: 8.38966  Sterimol/L: 16.9137 
 
 Surface and Volume Properties
  Accessible surface: 616.776  Positive charged surface: 375.437  Negative charged surface: 241.339  Volume: 345.125
  Hydrophobic surface: 455.651  Hydrophilic surface: 161.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01841173
IBS-ZINC02353627