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NIH-ZINC04034976

 MMsINC code: MMs02527576
Type: Neutral
Formula: C16H16N2O3S
SMILES:   s1cccc1CNC(=O)CCN1c2c(OCC1=O)cccc2
InChI:   InChI=1/C16H16N2O3S/c19-15(17-10-12-4-3-9-22-12)7-8-18-13-5-1-2-6-14(13)21-11-16(18)20/h1-6,9H,7-8,10-11H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.381 g/mol  logS: -3.30926  SlogP: 2.4464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758264  Sterimol/B1: 2.42364  Sterimol/B2: 3.5279  Sterimol/B3: 3.89772
  Sterimol/B4: 7.31807  Sterimol/L: 16.0353 
 
 Surface and Volume Properties
  Accessible surface: 562.348  Positive charged surface: 319.27  Negative charged surface: 243.078  Volume: 288.5
  Hydrophobic surface: 464.466  Hydrophilic surface: 97.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.