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ASINEX-ZINC00914813

 MMsINC code: MMs00217750
Type: Neutral
Formula: C27H26N2O4S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(C)c(cc2NC1=O)C)Cc1ccccc1)c1cc(ccc1)C(=
O)C
InChI:   InChI=1/C27H26N2O4S/c1-18-12-23-14-24(27(31)28-26(23)13-19(18)2)17-29(16-21-8-5-4-6-9-21)34(32,33)25-11-7-10-22(15-25)20(3)30/h4-15H,16-17H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.581 g/mol  logS: -6.96069  SlogP: 4.99904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841176  Sterimol/B1: 2.96902  Sterimol/B2: 4.31241  Sterimol/B3: 5.38129
  Sterimol/B4: 5.96052  Sterimol/L: 17.5795 
 
 Surface and Volume Properties
  Accessible surface: 663.255  Positive charged surface: 357.702  Negative charged surface: 305.553  Volume: 443.5
  Hydrophobic surface: 536.217  Hydrophilic surface: 127.038
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.