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CHEMDIV-ZINC03018057

 MMsINC code: MMs00902512
Type: Neutral
Formula: C23H21N3OS
SMILES:   s1c2CCCCc2c2c1nc(nc2Nc1ccc(Oc2ccccc2)cc1)C
InChI:   InChI=1/C23H21N3OS/c1-15-24-22(21-19-9-5-6-10-20(19)28-23(21)25-15)26-16-11-13-18(14-12-16)27-17-7-3-2-4-8-17/h2-4,7-8,11-14H,5-6,9-10H2,1H3,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -7.34806  SlogP: 6.41436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033901  Sterimol/B1: 2.14434  Sterimol/B2: 2.99951  Sterimol/B3: 3.78543
  Sterimol/B4: 9.95001  Sterimol/L: 18.7986 
 
 Surface and Volume Properties
  Accessible surface: 654.137  Positive charged surface: 393.006  Negative charged surface: 255.587  Volume: 370.375
  Hydrophobic surface: 608.67  Hydrophilic surface: 45.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.