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PUBCHEM-ZINC02519511

 MMsINC code: MMs02891898
Type: Neutral
Formula: C10H13NO2S2
SMILES:   S(C(=O)c1c[nH]cc1C(SCC)=O)CC
InChI:   InChI=1/C10H13NO2S2/c1-3-14-9(12)7-5-11-6-8(7)10(13)15-4-2/h5-6,11H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.351 g/mol  logS: -3.18802  SlogP: 2.8013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165134  Sterimol/B1: 2.37847  Sterimol/B2: 2.38125  Sterimol/B3: 2.52773
  Sterimol/B4: 7.11569  Sterimol/L: 14.8002 
 
 Surface and Volume Properties
  Accessible surface: 468.906  Positive charged surface: 284.402  Negative charged surface: 184.504  Volume: 222.25
  Hydrophobic surface: 246.286  Hydrophilic surface: 222.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.