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CHEMDIV-ZINC06805621

 MMsINC code: MMs01032871
Type: Neutral
Formula: C18H27N3O2S
SMILES:   S1CCC(=O)N(c2c1cccc2)CC(=O)NCCCN(CC)CC
InChI:   InChI=1/C18H27N3O2S/c1-3-20(4-2)12-7-11-19-17(22)14-21-15-8-5-6-9-16(15)24-13-10-18(21)23/h5-6,8-9H,3-4,7,10-14H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.499 g/mol  logS: -3.45979  SlogP: 2.3635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073051  Sterimol/B1: 2.90183  Sterimol/B2: 3.31272  Sterimol/B3: 5.12248
  Sterimol/B4: 6.9102  Sterimol/L: 16.9991 
 
 Surface and Volume Properties
  Accessible surface: 633.13  Positive charged surface: 450.704  Negative charged surface: 182.427  Volume: 348.75
  Hydrophobic surface: 490.089  Hydrophilic surface: 143.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01032872
CHEMDIV-ZINC06805621