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ENAMINE-ZINC02649425

 MMsINC code: MMs01274310
Type: Neutral
Formula: C26H22N6O2S
SMILES:   S(CC(=O)Nc1ccc(cc1)C(=O)N)c1nnc(n1-c1ccccc1C)-c1c2c([nH]c1)c
ccc2
InChI:   InChI=1/C26H22N6O2S/c1-16-6-2-5-9-22(16)32-25(20-14-28-21-8-4-3-7-19(20)21)30-31-26(32)35-15-23(33)29-18-12-10-17(11-13-18)24(27)34/h2-14,28H,15H2,1H3,(H2,27,34)(H,29,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.568 g/mol  logS: -8.70897  SlogP: 4.55372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320153  Sterimol/B1: 2.19195  Sterimol/B2: 5.01834  Sterimol/B3: 6.39676
  Sterimol/B4: 8.08041  Sterimol/L: 22.5874 
 
 Surface and Volume Properties
  Accessible surface: 766.405  Positive charged surface: 425.091  Negative charged surface: 335.435  Volume: 445.375
  Hydrophobic surface: 527.909  Hydrophilic surface: 238.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.