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IBS-ZINC05047185

 MMsINC code: MMs01917421
Type: Neutral
Formula: C16H18N4O4S
SMILES:   S=C1NC(=O)/C(=C/NNC(=O)c2ccccc2O)/C(=O)N1C(CC)C
InChI:   InChI=1/C16H18N4O4S/c1-3-9(2)20-15(24)11(13(22)18-16(20)25)8-17-19-14(23)10-6-4-5-7-12(10)21/h4-9,17,21H,3H2,1-2H3,(H,19,23)(H,18,22,25)/b11-8+/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.41 g/mol  logS: -4.08924  SlogP: 0.5523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412555  Sterimol/B1: 2.40029  Sterimol/B2: 4.30794  Sterimol/B3: 5.02952
  Sterimol/B4: 6.03342  Sterimol/L: 17.4064 
 
 Surface and Volume Properties
  Accessible surface: 594.403  Positive charged surface: 325.535  Negative charged surface: 268.868  Volume: 319.25
  Hydrophobic surface: 326.917  Hydrophilic surface: 267.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.