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ASINEX-ZINC00853654

 MMsINC code: MMs00194106
Type: Neutral
Formula: C18H16ClN3OS2
SMILES:   Clc1cc(NC(=O)CSc2ncnc3sc4CCCCc4c23)ccc1
InChI:   InChI=1/C18H16ClN3OS2/c19-11-4-3-5-12(8-11)22-15(23)9-24-17-16-13-6-1-2-7-14(13)25-18(16)21-10-20-17/h3-5,8,10H,1-2,6-7,9H2,(H,22,23)

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Potential Energy
Epot(MMFF94)=76.3184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.931 g/mol  logS: -7.70486  SlogP: 4.95424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214593  Sterimol/B1: 2.097  Sterimol/B2: 2.84642  Sterimol/B3: 4.11252
  Sterimol/B4: 8.35366  Sterimol/L: 18.6772 
 
 Surface and Volume Properties
  Accessible surface: 619.166  Positive charged surface: 357.526  Negative charged surface: 256.531  Volume: 338.125
  Hydrophobic surface: 488.58  Hydrophilic surface: 130.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.