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CHEMDIV-ZINC04913715

 MMsINC code: MMs00965662
Type: Neutral
Formula: C23H28N4OS
SMILES:   S(Cc1cc(ccc1)C)c1nc2c(n1C(CC)C(=O)NC1CCCC1)cncc2
InChI:   InChI=1/C23H28N4OS/c1-3-20(22(28)25-18-9-4-5-10-18)27-21-14-24-12-11-19(21)26-23(27)29-15-17-8-6-7-16(2)13-17/h6-8,11-14,18,20H,3-5,9-10,15H2,1-2H3,(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.57 g/mol  logS: -5.96288  SlogP: 5.40382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184152  Sterimol/B1: 2.43458  Sterimol/B2: 6.66524  Sterimol/B3: 7.08095
  Sterimol/B4: 8.67047  Sterimol/L: 14.7289 
 
 Surface and Volume Properties
  Accessible surface: 708.95  Positive charged surface: 493.43  Negative charged surface: 215.52  Volume: 408.375
  Hydrophobic surface: 618.674  Hydrophilic surface: 90.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.