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CHEMBRIDGE-ZINC01911937

 MMsINC code: MMs00699926
Type: Neutral
Formula: C27H28N4O4S
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(cc3)CCCC)C(=O)c2c(C)c1C(=O)Nc1ccccc1OC
InChI:   InChI=1/C27H28N4O4S/c1-4-5-8-18-11-13-19(14-12-18)29-22(32)15-31-16-28-26-23(27(31)34)17(2)24(36-26)25(33)30-20-9-6-7-10-21(20)35-3/h6-7,9-14,16H,4-5,8,15H2,1-3H3,(H,29,32)(H,30,33)

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Potential Energy
Epot(MMFF94)=120.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.611 g/mol  logS: -8.29652  SlogP: 5.41429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305103  Sterimol/B1: 2.44425  Sterimol/B2: 3.95786  Sterimol/B3: 4.4169
  Sterimol/B4: 9.0578  Sterimol/L: 24.7728 
 
 Surface and Volume Properties
  Accessible surface: 833.67  Positive charged surface: 538.904  Negative charged surface: 294.766  Volume: 473.625
  Hydrophobic surface: 678.38  Hydrophilic surface: 155.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.