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NIH-ZINC02938633

 MMsINC code: MMs02525024
Type: Neutral
Formula: C19H24N2O4S
SMILES:   S(=O)(=O)(NC(CC(=O)NC1CCCC1)c1occc1)c1ccc(cc1)C
InChI:   InChI=1/C19H24N2O4S/c1-14-8-10-16(11-9-14)26(23,24)21-17(18-7-4-12-25-18)13-19(22)20-15-5-2-3-6-15/h4,7-12,15,17,21H,2-3,5-6,13H2,1H3,(H,20,22)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.477 g/mol  logS: -4.22666  SlogP: 3.15202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065708  Sterimol/B1: 3.31008  Sterimol/B2: 4.39207  Sterimol/B3: 4.45108
  Sterimol/B4: 5.5804  Sterimol/L: 18.0868 
 
 Surface and Volume Properties
  Accessible surface: 618.918  Positive charged surface: 399.556  Negative charged surface: 219.362  Volume: 354.5
  Hydrophobic surface: 514.532  Hydrophilic surface: 104.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.