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OTAVA-ZINC01277091

 MMsINC code: MMs02559918
Type: Neutral
Formula: C14H13NO4S2
SMILES:   S1\C(=C\c2ccc(O)cc2)\C(=O)N(CC(OCC)=O)C1=S
InChI:   InChI=1/C14H13NO4S2/c1-2-19-12(17)8-15-13(18)11(21-14(15)20)7-9-3-5-10(16)6-4-9/h3-7,16H,2,8H2,1H3/b11-7-

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Potential Energy
Epot(MMFF94)=66.4885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.393 g/mol  logS: -4.61138  SlogP: 2.1565  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0324999  Sterimol/B1: 2.8079  Sterimol/B2: 3.55688  Sterimol/B3: 3.94527
  Sterimol/B4: 6.16097  Sterimol/L: 18.1774 
 
 Surface and Volume Properties
  Accessible surface: 553.488  Positive charged surface: 291.843  Negative charged surface: 261.645  Volume: 277.625
  Hydrophobic surface: 309.598  Hydrophilic surface: 243.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.