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PUBCHEM-ZINC05042020

 MMsINC code: MMs03192169
Type: Neutral
Formula: C18H18N4O5S
SMILES:   S(=O)(=O)(N1C(CCC1=O)C(O\N=C(/N)\c1ncccc1)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H18N4O5S/c1-12-5-7-13(8-6-12)28(25,26)22-15(9-10-16(22)23)18(24)27-21-17(19)14-4-2-3-11-20-14/h2-8,11,15H,9-10H2,1H3,(H2,19,21)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=98.0931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.431 g/mol  logS: -3.87509  SlogP: 0.93342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091952  Sterimol/B1: 2.30108  Sterimol/B2: 3.57049  Sterimol/B3: 5.1225
  Sterimol/B4: 9.38429  Sterimol/L: 18.1497 
 
 Surface and Volume Properties
  Accessible surface: 647.161  Positive charged surface: 381.919  Negative charged surface: 265.242  Volume: 347.25
  Hydrophobic surface: 464.709  Hydrophilic surface: 182.452
 
 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.