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PUBCHEM-ZINC00690192

 MMsINC code: MMs02728384
Type: Neutral
Formula: C25H26N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccccc1)C1CC1)CC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C25H26N4O3S/c1-17(18-8-4-2-5-9-18)26-22(30)14-20-16-33-25(27-20)28-23(31)15-29(21-12-13-21)24(32)19-10-6-3-7-11-19/h2-11,16-17,21H,12-15H2,1H3,(H,26,30)(H,27,28,31)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=173.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.574 g/mol  logS: -5.90083  SlogP: 3.90177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299524  Sterimol/B1: 2.17039  Sterimol/B2: 5.38924  Sterimol/B3: 5.61122
  Sterimol/B4: 6.14315  Sterimol/L: 21.4574 
 
 Surface and Volume Properties
  Accessible surface: 784.376  Positive charged surface: 464.019  Negative charged surface: 320.357  Volume: 438.875
  Hydrophobic surface: 623.924  Hydrophilic surface: 160.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.