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PUBCHEM-ZINC00936088

 MMsINC code: MMs02743799
Type: Neutral
Formula: C23H28N6OS2
SMILES:   S(CC(=O)NC1CCCCC1)c1nnc(n1-c1ccccc1)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C23H28N6OS2/c1-16-13-17(2)25-22(24-16)31-14-20-27-28-23(29(20)19-11-7-4-8-12-19)32-15-21(30)26-18-9-5-3-6-10-18/h4,7-8,11-13,18H,3,5-6,9-10,14-15H2,1-2H3,(H,26,30)

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Potential Energy
Epot(MMFF94)=69.7419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.65 g/mol  logS: -7.7206  SlogP: 4.77384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463881  Sterimol/B1: 2.18711  Sterimol/B2: 3.97805  Sterimol/B3: 6.79458
  Sterimol/B4: 7.12446  Sterimol/L: 23.4995 
 
 Surface and Volume Properties
  Accessible surface: 804.67  Positive charged surface: 515.154  Negative charged surface: 289.516  Volume: 443
  Hydrophobic surface: 635.36  Hydrophilic surface: 169.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.