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ENAMINE-ZINC00253534

 MMsINC code: MMs01227682
Type: Neutral
Formula: C11H10ClN3OS
SMILES:   Clc1ccc(NC(=O)Nc2sc(cn2)C)cc1
InChI:   InChI=1/C11H10ClN3OS/c1-7-6-13-11(17-7)15-10(16)14-9-4-2-8(12)3-5-9/h2-6H,1H3,(H2,13,14,15,16)

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Potential Energy
Epot(MMFF94)=33.9336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.74 g/mol  logS: -3.7711  SlogP: 3.74892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159099  Sterimol/B1: 2.51533  Sterimol/B2: 2.83128  Sterimol/B3: 3.78513
  Sterimol/B4: 3.9562  Sterimol/L: 16.4294 
 
 Surface and Volume Properties
  Accessible surface: 474.051  Positive charged surface: 247.841  Negative charged surface: 226.21  Volume: 228.625
  Hydrophobic surface: 388.182  Hydrophilic surface: 85.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.