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PUBCHEM-ZINC05625477

 MMsINC code: MMs03328076
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S=C1NC(=O)C(\C=N\c2ccc(cc2)C(OCC)=O)=C(O)N1C(CC)C
InChI:   InChI=1/C18H21N3O4S/c1-4-11(3)21-16(23)14(15(22)20-18(21)26)10-19-13-8-6-12(7-9-13)17(24)25-5-2/h6-11,23H,4-5H2,1-3H3,(H,20,22,26)/b19-10+/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=67.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -5.26815  SlogP: 2.8504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460294  Sterimol/B1: 2.53378  Sterimol/B2: 4.19221  Sterimol/B3: 4.98872
  Sterimol/B4: 5.74818  Sterimol/L: 19.3827 
 
 Surface and Volume Properties
  Accessible surface: 637.077  Positive charged surface: 395.25  Negative charged surface: 241.828  Volume: 348.125
  Hydrophobic surface: 379.425  Hydrophilic surface: 257.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.