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ENAMINE-ZINC00801346

 MMsINC code: MMs01235729
Type: Neutral
Formula: C19H22N2O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C19H22N2O3S/c1-15-9-11-17(12-10-15)25(23,24)21-13-5-8-18(21)19(22)20-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,20,22)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -4.26521  SlogP: 2.73092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843507  Sterimol/B1: 2.20483  Sterimol/B2: 2.94703  Sterimol/B3: 5.05795
  Sterimol/B4: 9.67321  Sterimol/L: 16.0068 
 
 Surface and Volume Properties
  Accessible surface: 624.251  Positive charged surface: 371.049  Negative charged surface: 253.203  Volume: 336.125
  Hydrophobic surface: 546.479  Hydrophilic surface: 77.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.