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PUBCHEM-ZINC04210347

 MMsINC code: MMs03100778
Type: Neutral
Formula: C18H18N4O4S
SMILES:   s1cccc1\C=N\NC(=O)C(=O)Nc1ccccc1C(=O)N1CCOCC1
InChI:   InChI=1/C18H18N4O4S/c23-16(17(24)21-19-12-13-4-3-11-27-13)20-15-6-2-1-5-14(15)18(25)22-7-9-26-10-8-22/h1-6,11-12H,7-10H2,(H,20,23)(H,21,24)/b19-12+

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Potential Energy
Epot(MMFF94)=139.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -3.90497  SlogP: 1.3093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286996  Sterimol/B1: 2.93588  Sterimol/B2: 3.60257  Sterimol/B3: 3.70211
  Sterimol/B4: 9.14563  Sterimol/L: 18.7881 
 
 Surface and Volume Properties
  Accessible surface: 652.275  Positive charged surface: 388.681  Negative charged surface: 263.593  Volume: 343.25
  Hydrophobic surface: 491.342  Hydrophilic surface: 160.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.