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PUBCHEM-ZINC04223406

 MMsINC code: MMs03102757
Type: Neutral
Formula: C21H26N2O3S
SMILES:   s1c2c(CCN(C2)CC)c(C(OCC)=O)c1NC(=O)CCc1ccccc1
InChI:   InChI=1/C21H26N2O3S/c1-3-23-13-12-16-17(14-23)27-20(19(16)21(25)26-4-2)22-18(24)11-10-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=80.5077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.50766  SlogP: 4.14044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404242  Sterimol/B1: 2.04719  Sterimol/B2: 3.42234  Sterimol/B3: 4.03523
  Sterimol/B4: 11.3001  Sterimol/L: 19.5766 
 
 Surface and Volume Properties
  Accessible surface: 703.632  Positive charged surface: 472.531  Negative charged surface: 231.102  Volume: 376.625
  Hydrophobic surface: 584.406  Hydrophilic surface: 119.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03102758
PUBCHEM-ZINC04223406