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CHEMDIV-ZINC02810983

 MMsINC code: MMs00888141
Type: Neutral
Formula: C24H30N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N2CCCCCC2)c1NC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C24H30N2O2S/c1-16-8-7-9-18(14-16)22(27)25-23-21(19-11-10-17(2)15-20(19)29-23)24(28)26-12-5-3-4-6-13-26/h7-9,14,17H,3-6,10-13,15H2,1-2H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.582 g/mol  logS: -6.39389  SlogP: 5.44976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753462  Sterimol/B1: 2.45727  Sterimol/B2: 4.11149  Sterimol/B3: 4.44462
  Sterimol/B4: 9.61373  Sterimol/L: 17.7122 
 
 Surface and Volume Properties
  Accessible surface: 659.866  Positive charged surface: 444.748  Negative charged surface: 215.118  Volume: 406.375
  Hydrophobic surface: 589.523  Hydrophilic surface: 70.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.