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NCID-ZINC04974284

 MMsINC code: MMs02422274
Type: Neutral
Formula: C27H34N2O7S
SMILES:   S(=O)(=O)(N(CCC=C)c1ccc(cc1)C(=O)NC(CCC(OCC)=O)C(OCC)=O)c1cc
c(cc1)C
InChI:   InChI=1/C27H34N2O7S/c1-5-8-19-29(37(33,34)23-15-9-20(4)10-16-23)22-13-11-21(12-14-22)26(31)28-24(27(32)36-7-3)17-18-25(30)35-6-2/h5,9-16,24H,1,6-8,17-19H2,2-4H3,(H,28,31)/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.642 g/mol  logS: -5.9884  SlogP: 3.77122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0781472  Sterimol/B1: 2.44473  Sterimol/B2: 2.51323  Sterimol/B3: 7.27014
  Sterimol/B4: 12.3907  Sterimol/L: 20.47 
 
 Surface and Volume Properties
  Accessible surface: 902.487  Positive charged surface: 544.363  Negative charged surface: 358.124  Volume: 501.75
  Hydrophobic surface: 654.352  Hydrophilic surface: 248.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.