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CHEMDIV-ZINC03142501

 MMsINC code: MMs00910015
Type: Neutral
Formula: C20H27N3O4S
SMILES:   s1c2c(ccc(CN3CCN(CC3)CC)c2O)c(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C20H27N3O4S/c1-4-22-8-10-23(11-9-22)12-14-6-7-15-16(20(26)27-5-2)19(21-13(3)24)28-18(15)17(14)25/h6-7,25H,4-5,8-12H2,1-3H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -3.9984  SlogP: 3.1459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538467  Sterimol/B1: 2.98305  Sterimol/B2: 4.55941  Sterimol/B3: 5.09483
  Sterimol/B4: 7.13183  Sterimol/L: 18.1697 
 
 Surface and Volume Properties
  Accessible surface: 703.143  Positive charged surface: 494.181  Negative charged surface: 203.496  Volume: 381.75
  Hydrophobic surface: 542.065  Hydrophilic surface: 161.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00910016
CHEMDIV-ZINC03142501