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ENAMINE-ZINC04871588

 MMsINC code: MMs01561204
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C1=NOC2(N(c3c(cccc3)C2(C)C)C)C1
InChI:   InChI=1/C23H27N3O3S/c1-22(2)19-11-4-5-12-21(19)25(3)23(22)16-20(24-29-23)17-9-8-10-18(15-17)30(27,28)26-13-6-7-14-26/h4-5,8-12,15H,6-7,13-14,16H2,1-3H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=170.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.77916  SlogP: 3.7194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818751  Sterimol/B1: 2.90805  Sterimol/B2: 3.45423  Sterimol/B3: 4.96005
  Sterimol/B4: 7.185  Sterimol/L: 18.1963 
 
 Surface and Volume Properties
  Accessible surface: 672.724  Positive charged surface: 419.1  Negative charged surface: 253.623  Volume: 399.75
  Hydrophobic surface: 545.472  Hydrophilic surface: 127.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.