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ASINEX-ZINC04216489

 MMsINC code: MMs00318380
Type: Neutral
Formula: C16H21N5O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(OCC)=O)c1cc(C)c(-n2nnnc2)cc1
InChI:   InChI=1/C16H21N5O4S/c1-3-25-16(22)13-6-8-20(9-7-13)26(23,24)14-4-5-15(12(2)10-14)21-11-17-18-19-21/h4-5,10-11,13H,3,6-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3684 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: 0.0553792  Sterimol/B1: 2.5676  Sterimol/B2: 2.84832  Sterimol/B3: 5.47554
  Sterimol/B4: 5.49409  Sterimol/L: 19.93 
 
 Surface and Volume Properties
  Accessible surface: 624.208  Positive charged surface: 370.52  Negative charged surface: 221.107  Volume: 334.125
  Hydrophobic surface: 473.649  Hydrophilic surface: 150.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.