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PUBCHEM-ZINC03360654

 MMsINC code: MMs03012379
Type: Neutral
Formula: C23H26N4OS
SMILES:   S(CC(=O)N1CC(CC(C1)C)C)c1nnc(n1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H26N4OS/c1-17-13-18(2)15-26(14-17)21(28)16-29-23-25-24-22(19-9-5-3-6-10-19)27(23)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.554 g/mol  logS: -7.23432  SlogP: 4.5309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039303  Sterimol/B1: 3.00086  Sterimol/B2: 3.44998  Sterimol/B3: 3.73651
  Sterimol/B4: 8.77685  Sterimol/L: 18.3753 
 
 Surface and Volume Properties
  Accessible surface: 691.096  Positive charged surface: 426.288  Negative charged surface: 264.808  Volume: 397.875
  Hydrophobic surface: 558.921  Hydrophilic surface: 132.175
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.