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ENAMINE-ZINC06905142

 MMsINC code: MMs01712098
Type: Neutral
Formula: C17H13N3O4S
SMILES:   S\1\C(=C\c2cc3OCOc3cc2)\C(=O)N(CC=C)/C/1=C(\C(=O)N)/C#N
InChI:   InChI=1/C17H13N3O4S/c1-2-5-20-16(22)14(25-17(20)11(8-18)15(19)21)7-10-3-4-12-13(6-10)24-9-23-12/h2-4,6-7H,1,5,9H2,(H2,19,21)/b14-7-,17-11-

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Potential Energy
Epot(MMFF94)=116.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.374 g/mol  logS: -4.28558  SlogP: 1.73808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0550772  Sterimol/B1: 2.47089  Sterimol/B2: 2.55961  Sterimol/B3: 4.35936
  Sterimol/B4: 8.36675  Sterimol/L: 14.933 
 
 Surface and Volume Properties
  Accessible surface: 555.179  Positive charged surface: 320.256  Negative charged surface: 234.923  Volume: 304.875
  Hydrophobic surface: 257.624  Hydrophilic surface: 297.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.