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ENAMINE-ZINC02643179

 MMsINC code: MMs01270196
Type: Neutral
Formula: C24H25N5O3S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C24H25N5O3S/c1-18-16-19-6-2-3-9-22(19)29(18)33(31,32)21-8-4-7-20(17-21)23(30)27-12-14-28(15-13-27)24-25-10-5-11-26-24/h2-11,17-18H,12-16H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.562 g/mol  logS: -5.04871  SlogP: 2.57887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169736  Sterimol/B1: 2.17942  Sterimol/B2: 5.07061  Sterimol/B3: 5.84469
  Sterimol/B4: 7.71098  Sterimol/L: 16.1783 
 
 Surface and Volume Properties
  Accessible surface: 718.663  Positive charged surface: 480.33  Negative charged surface: 238.333  Volume: 423.5
  Hydrophobic surface: 588.349  Hydrophilic surface: 130.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.