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CHEMBRIDGE-ZINC00356053

 MMsINC code: MMs00609321
Type: Neutral
Formula: C16H17NO3S2
SMILES:   s1c(C)c(CC)c(C(OC)=O)c1NC(=O)\C=C\c1sccc1
InChI:   InChI=1/C16H17NO3S2/c1-4-12-10(2)22-15(14(12)16(19)20-3)17-13(18)8-7-11-6-5-9-21-11/h5-9H,4H2,1-3H3,(H,17,18)/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -5.00318  SlogP: 4.11889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270262  Sterimol/B1: 2.10205  Sterimol/B2: 4.41376  Sterimol/B3: 5.32308
  Sterimol/B4: 6.02362  Sterimol/L: 17.5872 
 
 Surface and Volume Properties
  Accessible surface: 590.113  Positive charged surface: 322.142  Negative charged surface: 267.971  Volume: 305
  Hydrophobic surface: 500.216  Hydrophilic surface: 89.897
 
 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.