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ASINEX-ZINC00791244

 MMsINC code: MMs00164947
Type: Neutral
Formula: C22H25N3O5S
SMILES:   s1c2N=CN(C(C(OC(CC)C)=O)C)C(=O)c2c(C)c1C(=O)Nc1ccccc1OC
InChI:   InChI=1/C22H25N3O5S/c1-6-12(2)30-22(28)14(4)25-11-23-20-17(21(25)27)13(3)18(31-20)19(26)24-15-9-7-8-10-16(15)29-5/h7-12,14H,6H2,1-5H3,(H,24,26)/t12-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=96.6652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.524 g/mol  logS: -5.87208  SlogP: 4.16322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539883  Sterimol/B1: 2.1918  Sterimol/B2: 3.88586  Sterimol/B3: 6.35148
  Sterimol/B4: 7.05508  Sterimol/L: 20.9127 
 
 Surface and Volume Properties
  Accessible surface: 739.184  Positive charged surface: 467.682  Negative charged surface: 271.501  Volume: 410.25
  Hydrophobic surface: 570.051  Hydrophilic surface: 169.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.