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NCID-ZINC06003633

 MMsINC code: MMs02515023
Type: Neutral
Formula: C24H28N2O4S
SMILES:   S(CCC(NC(=O)c1ccc(cc1)CNC(=O)\C(=C/c1ccccc1)\C)C(OC)=O)C
InChI:   InChI=1/C24H28N2O4S/c1-17(15-18-7-5-4-6-8-18)22(27)25-16-19-9-11-20(12-10-19)23(28)26-21(13-14-31-3)24(29)30-2/h4-12,15,21H,13-14,16H2,1-3H3,(H,25,27)(H,26,28)/b17-15+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.564 g/mol  logS: -5.56963  SlogP: 3.6972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397863  Sterimol/B1: 3.75055  Sterimol/B2: 4.93706  Sterimol/B3: 6.07602
  Sterimol/B4: 6.1177  Sterimol/L: 21.9742 
 
 Surface and Volume Properties
  Accessible surface: 798.078  Positive charged surface: 481.521  Negative charged surface: 316.557  Volume: 429.125
  Hydrophobic surface: 650.586  Hydrophilic surface: 147.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.