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CHEMDIV-ZINC04686145

 MMsINC code: MMs00941950
Type: Neutral
Formula: C18H24N2O2S
SMILES:   S1CC(=O)N(c2c1cccc2)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C18H24N2O2S/c1-12-6-5-7-14(13(12)2)19-17(21)10-20-15-8-3-4-9-16(15)23-11-18(20)22/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,21)/t12-,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.468 g/mol  logS: -5.01192  SlogP: 3.0662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856829  Sterimol/B1: 2.125  Sterimol/B2: 3.70263  Sterimol/B3: 4.98904
  Sterimol/B4: 6.43049  Sterimol/L: 15.347 
 
 Surface and Volume Properties
  Accessible surface: 564.575  Positive charged surface: 364.081  Negative charged surface: 200.494  Volume: 322.25
  Hydrophobic surface: 426.091  Hydrophilic surface: 138.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.