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PUBCHEM-ZINC01186304

 MMsINC code: MMs02784787
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1c(CCC)c(nc1NC(=O)c1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H22N2O3S/c1-4-5-18-19(14-6-10-16(25-2)11-7-14)22-21(27-18)23-20(24)15-8-12-17(26-3)13-9-15/h6-13H,4-5H2,1-3H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -6.35256  SlogP: 5.03207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025422  Sterimol/B1: 2.30328  Sterimol/B2: 2.80236  Sterimol/B3: 3.87598
  Sterimol/B4: 8.98552  Sterimol/L: 20.4161 
 
 Surface and Volume Properties
  Accessible surface: 669.529  Positive charged surface: 446.37  Negative charged surface: 223.159  Volume: 366.5
  Hydrophobic surface: 570.261  Hydrophilic surface: 99.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.