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IBS-ZINC00057469

 MMsINC code: MMs01729119
Type: Neutral
Formula: C12H12N2O3S2
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)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=71.1749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.371 g/mol  logS: -4.08103  SlogP: 1.0941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401142  Sterimol/B1: 3.39604  Sterimol/B2: 3.89998  Sterimol/B3: 4.18526
  Sterimol/B4: 5.20889  Sterimol/L: 17.0835 
 
 Surface and Volume Properties
  Accessible surface: 513.284  Positive charged surface: 269.789  Negative charged surface: 243.495  Volume: 254.125
  Hydrophobic surface: 262.064  Hydrophilic surface: 251.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01729120
IBS-ZINC00057469