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NIH-ZINC02938635

 MMsINC code: MMs02525025
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.339 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: 0.165916  Sterimol/B1: 2.55615  Sterimol/B2: 2.87413  Sterimol/B3: 5.72418
  Sterimol/B4: 9.5809  Sterimol/L: 14.8301 
 
 Surface and Volume Properties
  Accessible surface: 621.154  Positive charged surface: 384.385  Negative charged surface: 236.768  Volume: 355.125
  Hydrophobic surface: 523.983  Hydrophilic surface: 97.171
 
 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.