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AURORAFEINCHEMIE-ZINC00784786

 MMsINC code: MMs00447764
Type: Neutral
Formula: C19H18N4O2S
SMILES:   s1c2ncnc(NC(Cc3c4c([nH]c3)cccc4)C(O)=O)c2cc1CC
InChI:   InChI=1/C19H18N4O2S/c1-2-12-8-14-17(21-10-22-18(14)26-12)23-16(19(24)25)7-11-9-20-15-6-4-3-5-13(11)15/h3-6,8-10,16,20H,2,7H2,1H3,(H,24,25)(H,21,22,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=64.1354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.445 g/mol  logS: -5.29066  SlogP: 3.84274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191387  Sterimol/B1: 3.35095  Sterimol/B2: 4.69811  Sterimol/B3: 5.59761
  Sterimol/B4: 6.00095  Sterimol/L: 13.2173 
 
 Surface and Volume Properties
  Accessible surface: 576.615  Positive charged surface: 348.314  Negative charged surface: 221.062  Volume: 336.125
  Hydrophobic surface: 354.366  Hydrophilic surface: 222.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00447765
AURORAFEINCHEMIE-ZINC00784786