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PUBCHEM-ZINC03794726

 MMsINC code: MMs03076385
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S1C(C)C(=NNC1=O)c1cc2CCCN(c2cc1)C(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=182.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -5.94334  SlogP: 3.84577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466589  Sterimol/B1: 2.09948  Sterimol/B2: 4.0382  Sterimol/B3: 5.43729
  Sterimol/B4: 6.58322  Sterimol/L: 20.7701 
 
 Surface and Volume Properties
  Accessible surface: 673.668  Positive charged surface: 442.523  Negative charged surface: 231.145  Volume: 383.625
  Hydrophobic surface: 474.534  Hydrophilic surface: 199.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.