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ASINEX-ZINC00051408

 MMsINC code: MMs00065208
Type: Neutral
Formula: C15H10ClN3OS
SMILES:   Clc1ccc(cc1)-c1nc(sc1)NC(=O)c1cccnc1
InChI:   InChI=1/C15H10ClN3OS/c16-12-5-3-10(4-6-12)13-9-21-15(18-13)19-14(20)11-2-1-7-17-8-11/h1-9H,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=67.7264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.784 g/mol  logS: -4.69757  SlogP: 4.1108  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.80584e-07  Sterimol/B1: 2.17909  Sterimol/B2: 2.19091  Sterimol/B3: 4.32288
  Sterimol/B4: 4.53917  Sterimol/L: 18.3136 
 
 Surface and Volume Properties
  Accessible surface: 526.799  Positive charged surface: 259.466  Negative charged surface: 267.333  Volume: 274.375
  Hydrophobic surface: 452.3  Hydrophilic surface: 74.499
 
 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.