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PUBCHEM-ZINC04834411

 MMsINC code: MMs03177591
Type: Neutral
Formula: C18H18N4O5S
SMILES:   S(=O)(=O)(N1C(CCC1=O)C(O\N=C(\N)/c1ccncc1)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H18N4O5S/c1-12-2-4-14(5-3-12)28(25,26)22-15(6-7-16(22)23)18(24)27-21-17(19)13-8-10-20-11-9-13/h2-5,8-11,15H,6-7H2,1H3,(H2,19,21)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=98.0214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.431 g/mol  logS: -3.72217  SlogP: 0.93342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127568  Sterimol/B1: 2.09922  Sterimol/B2: 3.85466  Sterimol/B3: 4.27832
  Sterimol/B4: 9.38877  Sterimol/L: 15.195 
 
 Surface and Volume Properties
  Accessible surface: 624.349  Positive charged surface: 370.649  Negative charged surface: 253.7  Volume: 347.75
  Hydrophobic surface: 427.55  Hydrophilic surface: 196.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.