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ENAMINE-ZINC05444632

 MMsINC code: MMs01613709
Type: Neutral
Formula: C20H23N2O2S2+
SMILES:   s1c2c([n+](C)c1C=C1C=C(N(C(=C1)C)C1CCS(=O)(=O)C1)C)cccc2
InChI:   InChI=1/C20H23N2O2S2/c1-14-10-16(11-15(2)22(14)17-8-9-26(23,24)13-17)12-20-21(3)18-6-4-5-7-19(18)25-20/h4-7,10-12,17H,8-9,13H2,1-3H3/q+1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=196.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -3.92637  SlogP: 3.7787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428588  Sterimol/B1: 2.53084  Sterimol/B2: 3.1274  Sterimol/B3: 4.14018
  Sterimol/B4: 6.89261  Sterimol/L: 17.8236 
 
 Surface and Volume Properties
  Accessible surface: 608.934  Positive charged surface: 334.613  Negative charged surface: 269.036  Volume: 353.25
  Hydrophobic surface: 501.203  Hydrophilic surface: 107.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.