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NANOSIN-ZINC01496828

 MMsINC code: MMs02193914
Type: Neutral
Formula: C19H20N3OS+
SMILES:   s1cc([n+](CC)c1Nc1ccc(NC(=O)C)cc1)-c1ccccc1
InChI:   InChI=1/C19H19N3OS/c1-3-22-18(15-7-5-4-6-8-15)13-24-19(22)21-17-11-9-16(10-12-17)20-14(2)23/h4-13H,3H2,1-2H3,(H,20,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -5.27803  SlogP: 4.6909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279916  Sterimol/B1: 2.2568  Sterimol/B2: 2.4546  Sterimol/B3: 4.21766
  Sterimol/B4: 6.75283  Sterimol/L: 19.6647 
 
 Surface and Volume Properties
  Accessible surface: 587.023  Positive charged surface: 340.698  Negative charged surface: 246.325  Volume: 327.5
  Hydrophobic surface: 485.702  Hydrophilic surface: 101.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.