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ENAMINE-ZINC03257576

 MMsINC code: MMs01334528
Type: Neutral
Formula: C10H9ClN4O2S
SMILES:   Clc1ccc(-n2nnnc2SCC(OC)=O)cc1
InChI:   InChI=1/C10H9ClN4O2S/c1-17-9(16)6-18-10-12-13-14-15(10)8-4-2-7(11)3-5-8/h2-5H,6H2,1H3

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Potential Energy
Epot(MMFF94)=67.3558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.727 g/mol  logS: -3.81893  SlogP: 1.5808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0274273  Sterimol/B1: 2.47491  Sterimol/B2: 3.00993  Sterimol/B3: 4.08529
  Sterimol/B4: 6.34537  Sterimol/L: 15.5746 
 
 Surface and Volume Properties
  Accessible surface: 484.881  Positive charged surface: 223.05  Negative charged surface: 227.723  Volume: 233.375
  Hydrophobic surface: 371.102  Hydrophilic surface: 113.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.