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ENAMINE-ZINC03533002

 MMsINC code: MMs01494732
Type: Neutral
Formula: C16H14N6O2S
SMILES:   S(CC(=O)NC(=O)c1n(ccc1)C)c1n2-c3c(Nc2nn1)cccc3
InChI:   InChI=1/C16H14N6O2S/c1-21-8-4-7-12(21)14(24)18-13(23)9-25-16-20-19-15-17-10-5-2-3-6-11(10)22(15)16/h2-8H,9H2,1H3,(H,17,19)(H,18,23,24)

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Potential Energy
Epot(MMFF94)=86.5889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.394 g/mol  logS: -4.71888  SlogP: 2.0707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00341593  Sterimol/B1: 2.32059  Sterimol/B2: 2.46835  Sterimol/B3: 2.78469
  Sterimol/B4: 6.86812  Sterimol/L: 19.563 
 
 Surface and Volume Properties
  Accessible surface: 591.541  Positive charged surface: 336.387  Negative charged surface: 255.154  Volume: 310.125
  Hydrophobic surface: 369.117  Hydrophilic surface: 222.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.