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NANOSIN-ZINC00793676

 MMsINC code: MMs02193117
Type: Neutral
Formula: C19H17N3O2S
SMILES:   S(c1c(n[nH]c1C)C)c1ccccc1\N=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C19H17N3O2S/c1-12-18(13(2)22-21-12)25-17-6-4-3-5-16(17)20-11-14-7-9-15(10-8-14)19(23)24/h3-11H,1-2H3,(H,21,22)(H,23,24)/b20-11+

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Potential Energy
Epot(MMFF94)=80.7408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.43 g/mol  logS: -5.1871  SlogP: 4.62654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113541  Sterimol/B1: 2.09129  Sterimol/B2: 2.52017  Sterimol/B3: 7.22992
  Sterimol/B4: 7.97948  Sterimol/L: 17.0842 
 
 Surface and Volume Properties
  Accessible surface: 612.828  Positive charged surface: 357.221  Negative charged surface: 255.607  Volume: 331.375
  Hydrophobic surface: 442.59  Hydrophilic surface: 170.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02193118
NANOSIN-ZINC00793676