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NANOSIN-ZINC01506201

 MMsINC code: MMs02195076
Type: Neutral
Formula: C19H17IN4O3S
SMILES:   Ic1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C19H17IN4O3S/c1-12-11-13(2)22-19(21-12)24-28(26,27)17-9-7-16(8-10-17)23-18(25)14-3-5-15(20)6-4-14/h3-11H,1-2H3,(H,23,25)(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.34 g/mol  logS: -6.13961  SlogP: 3.75114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570116  Sterimol/B1: 2.32854  Sterimol/B2: 2.47934  Sterimol/B3: 5.73068
  Sterimol/B4: 8.14202  Sterimol/L: 20.562 
 
 Surface and Volume Properties
  Accessible surface: 666.964  Positive charged surface: 308.384  Negative charged surface: 358.581  Volume: 373.625
  Hydrophobic surface: 519.705  Hydrophilic surface: 147.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.