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CHEMDIV-ZINC03040850

 MMsINC code: MMs00906995
Type: Neutral
Formula: C19H26N2O2S
SMILES:   S1CC(=O)N(c2cc(ccc12)C(=O)NC1CCCC(C)C1C)CC
InChI:   InChI=1/C19H26N2O2S/c1-4-21-16-10-14(8-9-17(16)24-11-18(21)22)19(23)20-15-7-5-6-12(2)13(15)3/h8-10,12-13,15H,4-7,11H2,1-3H3,(H,20,23)/t12-,13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.495 g/mol  logS: -5.31269  SlogP: 3.6997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476014  Sterimol/B1: 2.5589  Sterimol/B2: 2.8947  Sterimol/B3: 4.30148
  Sterimol/B4: 7.46297  Sterimol/L: 17.112 
 
 Surface and Volume Properties
  Accessible surface: 588.421  Positive charged surface: 388.71  Negative charged surface: 199.711  Volume: 339.875
  Hydrophobic surface: 427.427  Hydrophilic surface: 160.994
 
 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.