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ENAMINE-ZINC03522142

 MMsINC code: MMs01489704
Type: Neutral
Formula: C13H14ClN5O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SC(C(=O)NC(=O)N)C)n1C
InChI:   InChI=1/C13H14ClN5O2S/c1-7(11(20)16-12(15)21)22-13-18-17-10(19(13)2)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H3,15,16,20,21)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=42.4205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.807 g/mol  logS: -5.75478  SlogP: 2.1702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264538  Sterimol/B1: 2.44157  Sterimol/B2: 2.84704  Sterimol/B3: 4.17495
  Sterimol/B4: 5.24422  Sterimol/L: 19.6939 
 
 Surface and Volume Properties
  Accessible surface: 558.592  Positive charged surface: 297.572  Negative charged surface: 261.02  Volume: 286.25
  Hydrophobic surface: 322.13  Hydrophilic surface: 236.462
 
 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.