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PUBCHEM-ZINC00690212

 MMsINC code: MMs02728391
Type: Neutral
Formula: C29H32N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccccc1)C1CC1)CC(=O)N1CCC(CC1)Cc1cccc
c1
InChI:   InChI=1/C29H32N4O3S/c34-26(19-33(25-11-12-25)28(36)23-9-5-2-6-10-23)31-29-30-24(20-37-29)18-27(35)32-15-13-22(14-16-32)17-21-7-3-1-4-8-21/h1-10,20,22,25H,11-19H2,(H,30,31,34)

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Potential Energy
Epot(MMFF94)=185.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.666 g/mol  logS: -6.47126  SlogP: 4.41014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201654  Sterimol/B1: 3.45552  Sterimol/B2: 3.65045  Sterimol/B3: 4.25931
  Sterimol/B4: 7.77252  Sterimol/L: 23.5351 
 
 Surface and Volume Properties
  Accessible surface: 847.581  Positive charged surface: 535.951  Negative charged surface: 311.63  Volume: 495.625
  Hydrophobic surface: 712.122  Hydrophilic surface: 135.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.