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ENAMINE-ZINC04826067

 MMsINC code: MMs01553533
Type: Neutral
Formula: C12H12ClN3O2S2
SMILES:   Clc1cc2nc(sc2cc1)SC(C(=O)NC(=O)NC)C
InChI:   InChI=1/C12H12ClN3O2S2/c1-6(10(17)16-11(18)14-2)19-12-15-8-5-7(13)3-4-9(8)20-12/h3-6H,1-2H3,(H2,14,16,17,18)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=39.0691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.832 g/mol  logS: -5.15573  SlogP: 2.8859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260155  Sterimol/B1: 2.33466  Sterimol/B2: 3.58146  Sterimol/B3: 4.21811
  Sterimol/B4: 4.38646  Sterimol/L: 19.1369 
 
 Surface and Volume Properties
  Accessible surface: 540.063  Positive charged surface: 282.876  Negative charged surface: 257.186  Volume: 270.125
  Hydrophobic surface: 353.085  Hydrophilic surface: 186.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.