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CHEMDIV-ZINC06808179

 MMsINC code: MMs01035668
Type: Neutral
Formula: C16H17N5O4S
SMILES:   S(=O)(=O)(NCc1nc2n(n1)C(=CC(=N2)C)C)c1ccccc1C(OC)=O
InChI:   InChI=1/C16H17N5O4S/c1-10-8-11(2)21-16(18-10)19-14(20-21)9-17-26(23,24)13-7-5-4-6-12(13)15(22)25-3/h4-8,17H,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.409 g/mol  logS: -3.48913  SlogP: 1.7764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849527  Sterimol/B1: 2.71584  Sterimol/B2: 4.01122  Sterimol/B3: 5.67215
  Sterimol/B4: 6.78192  Sterimol/L: 16.2091 
 
 Surface and Volume Properties
  Accessible surface: 617.703  Positive charged surface: 379.486  Negative charged surface: 238.216  Volume: 324.125
  Hydrophobic surface: 455.147  Hydrophilic surface: 162.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.