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PUBCHEM-ZINC06575230

 MMsINC code: MMs03804883
Type: Neutral
Formula: C18H20N4O3S
SMILES:   S\C(=N/NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)\N
InChI:   InChI=1/C18H20N4O3S/c19-17(26)22-21-16(23)15(11-13-7-3-1-4-8-13)20-18(24)25-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,20,24)(H,21,23)(H3,19,22,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=70.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -5.13944  SlogP: 2.06617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490751  Sterimol/B1: 2.2753  Sterimol/B2: 3.28953  Sterimol/B3: 3.5696
  Sterimol/B4: 9.01335  Sterimol/L: 18.5549 
 
 Surface and Volume Properties
  Accessible surface: 643.971  Positive charged surface: 362.599  Negative charged surface: 281.372  Volume: 345.375
  Hydrophobic surface: 418.727  Hydrophilic surface: 225.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.