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ASINEX-ZINC00186963

 MMsINC code: MMs00087826
Type: Neutral
Formula: C18H20N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)NC)c1NC(=O)c1ccccc1C
InChI:   InChI=1/C18H20N2O2S/c1-11-7-3-4-8-12(11)16(21)20-18-15(17(22)19-2)13-9-5-6-10-14(13)23-18/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,19,22)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.436 g/mol  logS: -5.02874  SlogP: 3.54716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285915  Sterimol/B1: 2.04403  Sterimol/B2: 2.85112  Sterimol/B3: 3.42354
  Sterimol/B4: 8.90039  Sterimol/L: 16.1026 
 
 Surface and Volume Properties
  Accessible surface: 574.735  Positive charged surface: 388.355  Negative charged surface: 186.379  Volume: 314
  Hydrophobic surface: 510.326  Hydrophilic surface: 64.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.