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CHEMBLOCK-ZINC00107314

 MMsINC code: MMs00498653
Type: Neutral
Formula: C15H12ClN3O3S
SMILES:   Clc1cc(N2C(=O)C(NNC(=O)c3sccc3)CC2=O)ccc1
InChI:   InChI=1/C15H12ClN3O3S/c16-9-3-1-4-10(7-9)19-13(20)8-11(15(19)22)17-18-14(21)12-5-2-6-23-12/h1-7,11,17H,8H2,(H,18,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=87.5016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.798 g/mol  logS: -4.07777  SlogP: 1.968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683083  Sterimol/B1: 2.3131  Sterimol/B2: 2.87369  Sterimol/B3: 4.92461
  Sterimol/B4: 6.93716  Sterimol/L: 17.8153 
 
 Surface and Volume Properties
  Accessible surface: 571.941  Positive charged surface: 235.577  Negative charged surface: 336.364  Volume: 293.375
  Hydrophobic surface: 438.721  Hydrophilic surface: 133.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.