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ENAMINE-ZINC03423392

 MMsINC code: MMs01433120
Type: Neutral
Formula: C10H9ClN2OS2
SMILES:   Clc1cc2nc(sc2cc1)SC(C(=O)N)C
InChI:   InChI=1/C10H9ClN2OS2/c1-5(9(12)14)15-10-13-7-4-6(11)2-3-8(7)16-10/h2-5H,1H3,(H2,12,14)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=46.8098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.78 g/mol  logS: -5.03319  SlogP: 2.9156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374307  Sterimol/B1: 2.37021  Sterimol/B2: 3.32094  Sterimol/B3: 3.87621
  Sterimol/B4: 4.5182  Sterimol/L: 15.5358 
 
 Surface and Volume Properties
  Accessible surface: 447.648  Positive charged surface: 196.353  Negative charged surface: 251.295  Volume: 222.125
  Hydrophobic surface: 259.398  Hydrophilic surface: 188.25
 
 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.