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ASINEX-ZINC04216488

 MMsINC code: MMs00318379
Type: Neutral
Formula: C16H21N5O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(OCC)=O)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C16H21N5O4S/c1-3-25-16(22)13-5-4-8-20(10-13)26(23,24)14-6-7-15(12(2)9-14)21-11-17-18-19-21/h6-7,9,11,13H,3-5,8,10H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=57.5654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.441 g/mol  logS: -2.1716  SlogP: 0.93452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529011  Sterimol/B1: 2.89257  Sterimol/B2: 3.31935  Sterimol/B3: 4.91805
  Sterimol/B4: 6.1471  Sterimol/L: 18.9908 
 
 Surface and Volume Properties
  Accessible surface: 618.909  Positive charged surface: 366.216  Negative charged surface: 219.891  Volume: 333.625
  Hydrophobic surface: 468.947  Hydrophilic surface: 149.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.