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CHEMBRIDGE-ZINC01174412

 MMsINC code: MMs00679977
Type: Neutral
Formula: C23H30N2O3S
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)CC)C(C)(C)C
InChI:   InChI=1/C23H30N2O3S/c1-6-19(26)25-22-20(21(27)24-15-8-10-16(28-5)11-9-15)17-12-7-14(23(2,3)4)13-18(17)29-22/h8-11,14H,6-7,12-13H2,1-5H3,(H,24,27)(H,25,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -6.93117  SlogP: 5.50844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498436  Sterimol/B1: 2.10557  Sterimol/B2: 3.527  Sterimol/B3: 3.62262
  Sterimol/B4: 11.654  Sterimol/L: 19.0111 
 
 Surface and Volume Properties
  Accessible surface: 709.048  Positive charged surface: 483.404  Negative charged surface: 225.644  Volume: 406.5
  Hydrophobic surface: 561.481  Hydrophilic surface: 147.567
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.