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NCID-ZINC05763058

 MMsINC code: MMs02496411
Type: Neutral
Formula: C24H29N5O3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)Cc1ccccc1)N1CCN(CC1)C=1C(=O)NC(=NC=1C)
C
InChI:   InChI=1/C24H29N5O3S/c1-19-23(24(30)26-20(2)25-19)27-13-15-28(16-14-27)33(31,32)29(17-21-9-5-3-6-10-21)18-22-11-7-4-8-12-22/h3-12H,13-18H2,1-2H3,(H,25,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.594 g/mol  logS: -4.28511  SlogP: 2.8637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763952  Sterimol/B1: 2.60798  Sterimol/B2: 3.97475  Sterimol/B3: 3.98814
  Sterimol/B4: 9.82414  Sterimol/L: 19.247 
 
 Surface and Volume Properties
  Accessible surface: 702.028  Positive charged surface: 447.873  Negative charged surface: 254.155  Volume: 441.5
  Hydrophobic surface: 569.059  Hydrophilic surface: 132.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.