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ENAMINE-ZINC04871587

 MMsINC code: MMs01561203
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-/m1/s1

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Potential Energy
Epot(MMFF94)=156.655 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: 0.0892632  Sterimol/B1: 2.04881  Sterimol/B2: 3.27521  Sterimol/B3: 6.37417
  Sterimol/B4: 6.57354  Sterimol/L: 18.4354 
 
 Surface and Volume Properties
  Accessible surface: 678  Positive charged surface: 431.356  Negative charged surface: 246.644  Volume: 401.125
  Hydrophobic surface: 558.646  Hydrophilic surface: 119.354
 
 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.