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CHEMDIV-ZINC04712633

 MMsINC code: MMs00943653
Type: Neutral
Formula: C17H22N2O2S
SMILES:   S1c2c(NC(=O)C1CC(=O)NC1CCCCC1C)cccc2
InChI:   InChI=1/C17H22N2O2S/c1-11-6-2-3-7-12(11)18-16(20)10-15-17(21)19-13-8-4-5-9-14(13)22-15/h4-5,8-9,11-12,15H,2-3,6-7,10H2,1H3,(H,18,20)(H,19,21)/t11-,12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.441 g/mol  logS: -4.48461  SlogP: 3.1844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641032  Sterimol/B1: 2.55033  Sterimol/B2: 2.67464  Sterimol/B3: 4.65485
  Sterimol/B4: 7.60831  Sterimol/L: 15.4534 
 
 Surface and Volume Properties
  Accessible surface: 560.625  Positive charged surface: 358.714  Negative charged surface: 201.912  Volume: 305.25
  Hydrophobic surface: 420.16  Hydrophilic surface: 140.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.