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CHEMDIV-ZINC06809603

 MMsINC code: MMs01037247
Type: Ionized
Formula: C19H30ClN2O2S+
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2[NH+]2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C19H29ClN2O2S/c1-14-11-15(2)13-22(12-14)19-6-4-3-5-18(19)21-25(23,24)17-9-7-16(20)8-10-17/h7-10,14-15,18-19,21H,3-6,11-13H2,1-2H3/p+1/t14-,15+,18-,19+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.98 g/mol  logS: -3.94426  SlogP: 2.4903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253756  Sterimol/B1: 2.26433  Sterimol/B2: 2.89713  Sterimol/B3: 5.74203
  Sterimol/B4: 9.42529  Sterimol/L: 14.1966 
 
 Surface and Volume Properties
  Accessible surface: 573.466  Positive charged surface: 365.848  Negative charged surface: 207.618  Volume: 371
  Hydrophobic surface: 473.171  Hydrophilic surface: 100.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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MMs01037246
CHEMDIV-ZINC06809603