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ENAMINE-ZINC06851725

 MMsINC code: MMs01706509
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S1(=O)(=O)N=C(N2CC(CCC2)C(=O)NCCc2ccccc2)c2c1cccc2
InChI:   InChI=1/C21H23N3O3S/c25-21(22-13-12-16-7-2-1-3-8-16)17-9-6-14-24(15-17)20-18-10-4-5-11-19(18)28(26,27)23-20/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,22,25)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=74.3133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -4.23204  SlogP: 2.20637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503115  Sterimol/B1: 3.61108  Sterimol/B2: 3.85987  Sterimol/B3: 4.77601
  Sterimol/B4: 5.51168  Sterimol/L: 20.3925 
 
 Surface and Volume Properties
  Accessible surface: 665.827  Positive charged surface: 380.631  Negative charged surface: 285.196  Volume: 365.625
  Hydrophobic surface: 514.481  Hydrophilic surface: 151.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.