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ASINEX-ZINC04861400

 MMsINC code: MMs00388084
Type: Neutral
Formula: C16H20N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCC=C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C16H20N6O3S/c1-2-9-17-16(23)13-4-3-10-21(11-13)26(24,25)15-7-5-14(6-8-15)22-12-18-19-20-22/h2,5-8,12-13H,1,3-4,9-11H2,(H,17,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=40.2272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.441 g/mol  logS: -1.94455  SlogP: 0.3652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460717  Sterimol/B1: 2.99897  Sterimol/B2: 3.45865  Sterimol/B3: 4.29374
  Sterimol/B4: 6.64366  Sterimol/L: 20.1575 
 
 Surface and Volume Properties
  Accessible surface: 622.275  Positive charged surface: 332.892  Negative charged surface: 255.702  Volume: 335.75
  Hydrophobic surface: 419.457  Hydrophilic surface: 202.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.