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CHEMSTAR-ZINC00722380

 MMsINC code: MMs01076340
Type: Neutral
Formula: C23H30N2O3S
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ccc(OCC)cc2)c1NC(=O)C(C)(C)C)C
InChI:   InChI=1/C23H30N2O3S/c1-6-28-16-10-8-15(9-11-16)24-20(26)19-17-12-7-14(2)13-18(17)29-21(19)25-22(27)23(3,4)5/h8-11,14H,6-7,12-13H2,1-5H3,(H,24,26)(H,25,27)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -6.11626  SlogP: 5.50844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603875  Sterimol/B1: 3.05063  Sterimol/B2: 4.01994  Sterimol/B3: 4.35464
  Sterimol/B4: 10.1814  Sterimol/L: 18.7311 
 
 Surface and Volume Properties
  Accessible surface: 716.625  Positive charged surface: 480.359  Negative charged surface: 236.265  Volume: 408.5
  Hydrophobic surface: 562.827  Hydrophilic surface: 153.798
 
 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.