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ENAMINE-ZINC03433246

 MMsINC code: MMs01438818
Type: Neutral
Formula: C21H27N3O4S2
SMILES:   s1cccc1CNC(=O)CN(C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)CC
InChI:   InChI=1/C21H27N3O4S2/c1-2-23(16-20(25)22-15-18-7-6-14-29-18)21(26)17-8-10-19(11-9-17)30(27,28)24-12-4-3-5-13-24/h6-11,14H,2-5,12-13,15-16H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.596 g/mol  logS: -4.16708  SlogP: 2.9676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601462  Sterimol/B1: 2.15668  Sterimol/B2: 3.73779  Sterimol/B3: 4.1688
  Sterimol/B4: 12.3033  Sterimol/L: 16.7561 
 
 Surface and Volume Properties
  Accessible surface: 721.495  Positive charged surface: 434.171  Negative charged surface: 287.325  Volume: 412.75
  Hydrophobic surface: 572.463  Hydrophilic surface: 149.032
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.