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PUBCHEM-ZINC00925105

 MMsINC code: MMs02743286
Type: Neutral
Formula: C23H28N6OS2
SMILES:   S(CC(=O)N1CCCCC1C)c1nnc(n1-c1ccccc1)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C23H28N6OS2/c1-16-13-17(2)25-22(24-16)31-14-20-26-27-23(29(20)19-10-5-4-6-11-19)32-15-21(30)28-12-8-7-9-18(28)3/h4-6,10-11,13,18H,7-9,12,14-15H2,1-3H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=100.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.65 g/mol  logS: -7.22483  SlogP: 4.72594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527124  Sterimol/B1: 2.05564  Sterimol/B2: 3.95216  Sterimol/B3: 7.21355
  Sterimol/B4: 7.83368  Sterimol/L: 21.5579 
 
 Surface and Volume Properties
  Accessible surface: 786.61  Positive charged surface: 502.966  Negative charged surface: 283.644  Volume: 447.25
  Hydrophobic surface: 627.578  Hydrophilic surface: 159.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.