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PUBCHEM-ZINC06601076

 MMsINC code: MMs03816149
Type: Neutral
Formula: C28H32N6O3S
SMILES:   s1cccc1C(N(C(=O)Cn1nc(nn1)-c1ccc(cc1)C)c1ccc(OCC)cc1)C(=O)NC
(C)(C)C
InChI:   InChI=1/C28H32N6O3S/c1-6-37-22-15-13-21(14-16-22)34(25(23-8-7-17-38-23)27(36)29-28(3,4)5)24(35)18-33-31-26(30-32-33)20-11-9-19(2)10-12-20/h7-17,25H,6,18H2,1-5H3,(H,29,36)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=193.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.669 g/mol  logS: -7.38585  SlogP: 5.15982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136609  Sterimol/B1: 2.27327  Sterimol/B2: 2.86112  Sterimol/B3: 7.89044
  Sterimol/B4: 12.3301  Sterimol/L: 20.8537 
 
 Surface and Volume Properties
  Accessible surface: 863.253  Positive charged surface: 505.851  Negative charged surface: 357.402  Volume: 505
  Hydrophobic surface: 687.749  Hydrophilic surface: 175.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.