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PUBCHEM-ZINC00479472

 MMsINC code: MMs02689149
Type: Neutral
Formula: C15H24N2O3S
SMILES:   S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)NCC
InChI:   InChI=1/C15H24N2O3S/c1-4-16-15(18)10-7-13-5-8-14(9-6-13)21(19,20)17-11-12(2)3/h5-6,8-9,12,17H,4,7,10-11H2,1-3H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.74407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.434 g/mol  logS: -2.37034  SlogP: 1.68957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473519  Sterimol/B1: 3.67473  Sterimol/B2: 3.84848  Sterimol/B3: 4.05882
  Sterimol/B4: 5.25526  Sterimol/L: 19.3397 
 
 Surface and Volume Properties
  Accessible surface: 597.803  Positive charged surface: 387.879  Negative charged surface: 209.924  Volume: 305.625
  Hydrophobic surface: 410.581  Hydrophilic surface: 187.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.