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PUBCHEM-ZINC00690114

 MMsINC code: MMs02728356
Type: Neutral
Formula: C30H34N4O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)N1CCC(CC1)Cc1c
cccc1
InChI:   InChI=1/C30H34N4O3S/c1-21-7-9-24(10-8-21)29(37)34(26-11-12-26)19-27(35)32-30-31-25(20-38-30)18-28(36)33-15-13-23(14-16-33)17-22-5-3-2-4-6-22/h2-10,20,23,26H,11-19H2,1H3,(H,31,32,35)

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Potential Energy
Epot(MMFF94)=212.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.693 g/mol  logS: -6.94518  SlogP: 4.71856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381526  Sterimol/B1: 2.03187  Sterimol/B2: 3.79786  Sterimol/B3: 5.39721
  Sterimol/B4: 10.7688  Sterimol/L: 23.0822 
 
 Surface and Volume Properties
  Accessible surface: 888.013  Positive charged surface: 558.024  Negative charged surface: 329.989  Volume: 512.25
  Hydrophobic surface: 745.828  Hydrophilic surface: 142.185
 
 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.