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NANOSIN-ZINC01921252

 MMsINC code: MMs02200006
Type: Neutral
Formula: C18H16ClN2OS+
SMILES:   Clc1ccc(cc1)C(=O)C[n+]1c(csc1Nc1ccccc1)C
InChI:   InChI=1/C18H15ClN2OS/c1-13-12-23-18(20-16-5-3-2-4-6-16)21(13)11-17(22)14-7-9-15(19)10-8-14/h2-10,12H,11H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.858 g/mol  logS: -5.49312  SlogP: 4.89032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107857  Sterimol/B1: 2.51262  Sterimol/B2: 3.18064  Sterimol/B3: 4.22922
  Sterimol/B4: 8.78504  Sterimol/L: 16.5132 
 
 Surface and Volume Properties
  Accessible surface: 578.279  Positive charged surface: 270.924  Negative charged surface: 307.355  Volume: 316.625
  Hydrophobic surface: 535.567  Hydrophilic surface: 42.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.