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PUBCHEM-ZINC02843271

 MMsINC code: MMs02935870
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c2cc(ccc2nc1\N=C\c1ccc(N(CC)CC)cc1)C(OC)=O
InChI:   InChI=1/C20H21N3O2S/c1-4-23(5-2)16-9-6-14(7-10-16)13-21-20-22-17-11-8-15(19(24)25-3)12-18(17)26-20/h6-13H,4-5H2,1-3H3/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.56003  SlogP: 4.6797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120517  Sterimol/B1: 2.16315  Sterimol/B2: 2.42978  Sterimol/B3: 4.12373
  Sterimol/B4: 6.39111  Sterimol/L: 21.4926 
 
 Surface and Volume Properties
  Accessible surface: 671.318  Positive charged surface: 432.741  Negative charged surface: 238.578  Volume: 359.375
  Hydrophobic surface: 522.551  Hydrophilic surface: 148.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.