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IBS-ZINC00057470

 MMsINC code: MMs01729122
Type: Ionized
Formula: C12H11N2O3S2-
SMILES:   S=C1NC(CSCC(=O)[O-])C(=O)N1c1ccccc1
InChI:   InChI=1/C12H12N2O3S2/c15-10(16)7-19-6-9-11(17)14(12(18)13-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,15,16)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=64.8372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.363 g/mol  logS: -4.34148  SlogP: -0.2406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646123  Sterimol/B1: 2.50197  Sterimol/B2: 3.4527  Sterimol/B3: 4.37295
  Sterimol/B4: 5.57263  Sterimol/L: 16.5068 
 
 Surface and Volume Properties
  Accessible surface: 509.105  Positive charged surface: 227.482  Negative charged surface: 281.623  Volume: 253.875
  Hydrophobic surface: 267.091  Hydrophilic surface: 242.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs01729121
IBS-ZINC00057470