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CHEMBLOCK-ZINC04059163

 MMsINC code: MMs00541920
Type: Neutral
Formula: C15H10ClN3OS
SMILES:   Clc1ccc(cc1)C(=O)Nc1scc(n1)-c1ncccc1
InChI:   InChI=1/C15H10ClN3OS/c16-11-6-4-10(5-7-11)14(20)19-15-18-13(9-21-15)12-3-1-2-8-17-12/h1-9H,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=65.2729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.784 g/mol  logS: -4.66637  SlogP: 4.1108  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.20837e-07  Sterimol/B1: 2.18337  Sterimol/B2: 2.18663  Sterimol/B3: 2.55684
  Sterimol/B4: 6.39155  Sterimol/L: 18.3942 
 
 Surface and Volume Properties
  Accessible surface: 534.008  Positive charged surface: 253.499  Negative charged surface: 280.509  Volume: 273.625
  Hydrophobic surface: 461.746  Hydrophilic surface: 72.262
 
 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.