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ASINEX-ZINC01341970

 MMsINC code: MMs00240215
Type: Neutral
Formula: C15H21N5O2S
SMILES:   S(=O)(=O)(N(C)C1CCCCC1)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C15H21N5O2S/c1-12-10-14(8-9-15(12)20-11-16-17-18-20)23(21,22)19(2)13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.432 g/mol  logS: -2.5985  SlogP: 1.92392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116199  Sterimol/B1: 2.1198  Sterimol/B2: 3.26399  Sterimol/B3: 5.10118
  Sterimol/B4: 7.00743  Sterimol/L: 15.656 
 
 Surface and Volume Properties
  Accessible surface: 543.236  Positive charged surface: 323.706  Negative charged surface: 186.483  Volume: 305.875
  Hydrophobic surface: 446.525  Hydrophilic surface: 96.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.