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AURORAFEINCHEMIE-ZINC02205440

 MMsINC code: MMs00452062
Type: Neutral
Formula: C16H18N4O3S
SMILES:   S(CC(OCC)=O)c1oc(nn1)C(N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H18N4O3S/c1-2-22-14(21)9-24-16-20-19-15(23-16)12(17)7-10-8-18-13-6-4-3-5-11(10)13/h3-6,8,12,18H,2,7,9,17H2,1H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=58.1699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.411 g/mol  logS: -4.64078  SlogP: 2.54407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0147213  Sterimol/B1: 2.51972  Sterimol/B2: 3.78474  Sterimol/B3: 3.87923
  Sterimol/B4: 5.46692  Sterimol/L: 21.5016 
 
 Surface and Volume Properties
  Accessible surface: 619.129  Positive charged surface: 366.592  Negative charged surface: 249.763  Volume: 313.875
  Hydrophobic surface: 366.829  Hydrophilic surface: 252.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.