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CHEMDIV-ZINC04971423

 MMsINC code: MMs00976143
Type: Neutral
Formula: C17H22N2O4S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1cc2CCN(c2cc1)C(=O)C1CC1
InChI:   InChI=1/C17H22N2O4S/c20-17(12-3-4-12)19-8-7-13-10-15(5-6-16(13)19)24(21,22)18-11-14-2-1-9-23-14/h5-6,10,12,14,18H,1-4,7-9,11H2/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.439 g/mol  logS: -2.50671  SlogP: 1.44297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108491  Sterimol/B1: 2.44315  Sterimol/B2: 3.5538  Sterimol/B3: 5.89105
  Sterimol/B4: 6.66052  Sterimol/L: 17.2117 
 
 Surface and Volume Properties
  Accessible surface: 604.81  Positive charged surface: 405.375  Negative charged surface: 199.435  Volume: 321.75
  Hydrophobic surface: 451.247  Hydrophilic surface: 153.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.