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ENAMINE-ZINC03387882

 MMsINC code: MMs01411842
Type: Neutral
Formula: C21H32N2O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C21H32N2O5S/c1-5-23(6-2)29(26,27)18-11-8-10-17(13-18)21(25)28-14-20(24)22-19-12-7-9-15(3)16(19)4/h8,10-11,13,15-16,19H,5-7,9,12,14H2,1-4H3,(H,22,24)/t15-,16-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.562 g/mol  logS: -4.69529  SlogP: 2.8148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294645  Sterimol/B1: 2.55589  Sterimol/B2: 2.75257  Sterimol/B3: 4.93708
  Sterimol/B4: 7.26711  Sterimol/L: 21.9886 
 
 Surface and Volume Properties
  Accessible surface: 713.606  Positive charged surface: 468.43  Negative charged surface: 245.176  Volume: 408.625
  Hydrophobic surface: 510.361  Hydrophilic surface: 203.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.