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COMGENEX-ZINC06832491

 MMsINC code: MMs01211805
Type: Neutral
Formula: C15H20N2O3S
SMILES:   S1CC(=O)N(C(C(=O)NCC)C)C1c1ccc(OC)cc1
InChI:   InChI=1/C15H20N2O3S/c1-4-16-14(19)10(2)17-13(18)9-21-15(17)11-5-7-12(20-3)8-6-11/h5-8,10,15H,4,9H2,1-3H3,(H,16,19)/t10-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.402 g/mol  logS: -3.32384  SlogP: 1.8893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188071  Sterimol/B1: 2.32279  Sterimol/B2: 3.6307  Sterimol/B3: 4.29881
  Sterimol/B4: 10.1371  Sterimol/L: 11.9872 
 
 Surface and Volume Properties
  Accessible surface: 538.198  Positive charged surface: 364.606  Negative charged surface: 173.592  Volume: 292.125
  Hydrophobic surface: 399.067  Hydrophilic surface: 139.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.