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IFLAB-ZINC04570081

 MMsINC code: MMs02060381
Type: Neutral
Formula: C15H18N2O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2CC(=O)N3CCCc(c1)c23
InChI:   InChI=1/C15H18N2O3S/c18-14-10-12-9-13(21(19,20)16-5-1-2-6-16)8-11-4-3-7-17(14)15(11)12/h8-9H,1-7,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -2.51643  SlogP: 1.30634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12739  Sterimol/B1: 3.37624  Sterimol/B2: 3.53068  Sterimol/B3: 4.8272
  Sterimol/B4: 5.72541  Sterimol/L: 13.503 
 
 Surface and Volume Properties
  Accessible surface: 511.127  Positive charged surface: 356.894  Negative charged surface: 154.234  Volume: 272.125
  Hydrophobic surface: 404.154  Hydrophilic surface: 106.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.