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PUBCHEM-ZINC02158355

 MMsINC code: MMs02877646
Type: Neutral
Formula: C18H17N5O4S2
SMILES:   S(C)c1nc(nc(n1)N\C=C(/S(=O)(=O)c1ccccc1C(OC)=O)\C#N)C1CC1
InChI:   InChI=1/C18H17N5O4S2/c1-27-16(24)13-5-3-4-6-14(13)29(25,26)12(9-19)10-20-17-21-15(11-7-8-11)22-18(23-17)28-2/h3-6,10-11H,7-8H2,1-2H3,(H,20,21,22,23)/b12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.497 g/mol  logS: -5.79758  SlogP: 2.50828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115656  Sterimol/B1: 2.42907  Sterimol/B2: 3.08441  Sterimol/B3: 6.30994
  Sterimol/B4: 8.22301  Sterimol/L: 17.4028 
 
 Surface and Volume Properties
  Accessible surface: 648.571  Positive charged surface: 343.194  Negative charged surface: 305.378  Volume: 370.75
  Hydrophobic surface: 380.403  Hydrophilic surface: 268.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.