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ASINEX-ZINC01363958

 MMsINC code: MMs00247812
Type: Neutral
Formula: C21H28N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCC=1CCCCC=1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C21H28N6O3S/c28-21(22-13-12-17-5-2-1-3-6-17)18-7-4-14-26(15-18)31(29,30)20-10-8-19(9-11-20)27-16-23-24-25-27/h5,8-11,16,18H,1-4,6-7,12-15H2,(H,22,28)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=51.9939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.56 g/mol  logS: -3.41567  SlogP: 2.0697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615888  Sterimol/B1: 3.44086  Sterimol/B2: 5.36147  Sterimol/B3: 5.38933
  Sterimol/B4: 7.57318  Sterimol/L: 19.0202 
 
 Surface and Volume Properties
  Accessible surface: 714.344  Positive charged surface: 437.938  Negative charged surface: 243.056  Volume: 409
  Hydrophobic surface: 557.668  Hydrophilic surface: 156.676
 
 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.