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PUBCHEM-ZINC00069436

 MMsINC code: MMs02631444
Type: Neutral
Formula: C14H13NO3S2
SMILES:   S1\C(=C\c2ccc(cc2)C)\C(=O)N=C1SCC(OC)=O
InChI:   InChI=1/C14H13NO3S2/c1-9-3-5-10(6-4-9)7-11-13(17)15-14(20-11)19-8-12(16)18-2/h3-7H,8H2,1-2H3/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -5.27414  SlogP: 2.87152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0189196  Sterimol/B1: 2.46278  Sterimol/B2: 2.64998  Sterimol/B3: 3.0583
  Sterimol/B4: 7.01458  Sterimol/L: 17.873 
 
 Surface and Volume Properties
  Accessible surface: 549.28  Positive charged surface: 310.81  Negative charged surface: 238.47  Volume: 272.375
  Hydrophobic surface: 375.657  Hydrophilic surface: 173.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.