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CHEMDIV-ZINC04778518

 MMsINC code: MMs00953189
Type: Neutral
Formula: C21H32N2O3S
SMILES:   S(CCC(NC(=O)C1CCC(CC1)C)C(=O)NCc1ccccc1OC)C
InChI:   InChI=1/C21H32N2O3S/c1-15-8-10-16(11-9-15)20(24)23-18(12-13-27-3)21(25)22-14-17-6-4-5-7-19(17)26-2/h4-7,15-16,18H,8-14H2,1-3H3,(H,22,25)(H,23,24)/t15-,16+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.564 g/mol  logS: -5.31735  SlogP: 3.642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11616  Sterimol/B1: 2.4789  Sterimol/B2: 2.79352  Sterimol/B3: 5.43182
  Sterimol/B4: 10.9382  Sterimol/L: 16.9235 
 
 Surface and Volume Properties
  Accessible surface: 715.608  Positive charged surface: 500.992  Negative charged surface: 214.615  Volume: 396.375
  Hydrophobic surface: 601.279  Hydrophilic surface: 114.329
 
 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.