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OTAVA-ZINC05375604

 MMsINC code: MMs02595379
Type: Neutral
Formula: C10H8Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1\N=C/1\SC(C)C(=O)N\1
InChI:   InChI=1/C10H8Cl2N2OS/c1-5-9(15)14-10(16-5)13-8-3-2-6(11)4-7(8)12/h2-5H,1H3,(H,13,14,15)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=29.4394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.159 g/mol  logS: -5.06152  SlogP: 3.2324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827645  Sterimol/B1: 2.2875  Sterimol/B2: 2.76287  Sterimol/B3: 3.99695
  Sterimol/B4: 5.91416  Sterimol/L: 13.4383 
 
 Surface and Volume Properties
  Accessible surface: 444.581  Positive charged surface: 183.597  Negative charged surface: 260.985  Volume: 218.125
  Hydrophobic surface: 310.824  Hydrophilic surface: 133.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.