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PUBCHEM-ZINC06380044

 MMsINC code: MMs03693535
Type: Neutral
Formula: C15H18N2O2S
SMILES:   S(C=1N(CCCC)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C15H18N2O2S/c1-3-4-10-17-14(11(2)13(18)16-15(17)19)20-12-8-6-5-7-9-12/h5-9H,3-4,10H2,1-2H3,(H,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.387 g/mol  logS: -4.53871  SlogP: 3.3621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261196  Sterimol/B1: 3.39068  Sterimol/B2: 4.81395  Sterimol/B3: 5.95648
  Sterimol/B4: 6.22303  Sterimol/L: 11.8919 
 
 Surface and Volume Properties
  Accessible surface: 509.705  Positive charged surface: 303.189  Negative charged surface: 206.516  Volume: 277.875
  Hydrophobic surface: 357.113  Hydrophilic surface: 152.592
 
 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.