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CHEMDIV-ZINC06752208

 MMsINC code: MMs01015371
Type: Neutral
Formula: C23H28N4OS
SMILES:   S(Cc1cc(ccc1)C)c1nc2c(n1CC(=O)N1CC(CC(C1)C)C)cncc2
InChI:   InChI=1/C23H28N4OS/c1-16-5-4-6-19(10-16)15-29-23-25-20-7-8-24-11-21(20)27(23)14-22(28)26-12-17(2)9-18(3)13-26/h4-8,10-11,17-18H,9,12-15H2,1-3H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -5.52968  SlogP: 5.06932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102785  Sterimol/B1: 2.41905  Sterimol/B2: 2.87537  Sterimol/B3: 5.68856
  Sterimol/B4: 11.1796  Sterimol/L: 16.4978 
 
 Surface and Volume Properties
  Accessible surface: 706.737  Positive charged surface: 488.415  Negative charged surface: 218.322  Volume: 404.625
  Hydrophobic surface: 588.313  Hydrophilic surface: 118.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.