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ENAMINE-ZINC02624512

 MMsINC code: MMs01257739
Type: Neutral
Formula: C26H25N5O3S
SMILES:   S(CC(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1)c1ccccc1C(=O)NCc1ncccc1
InChI:   InChI=1/C26H25N5O3S/c1-18-24(26(34)31(30(18)2)20-11-4-3-5-12-20)29-23(32)17-35-22-14-7-6-13-21(22)25(33)28-16-19-10-8-9-15-27-19/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.584 g/mol  logS: -5.84409  SlogP: 3.6114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387711  Sterimol/B1: 2.52818  Sterimol/B2: 3.84577  Sterimol/B3: 5.29339
  Sterimol/B4: 9.10707  Sterimol/L: 23.1423 
 
 Surface and Volume Properties
  Accessible surface: 819.378  Positive charged surface: 500.247  Negative charged surface: 319.131  Volume: 455.75
  Hydrophobic surface: 675.835  Hydrophilic surface: 143.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.