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CHEMDIV-ZINC06809602

 MMsINC code: MMs01037244
Type: Neutral
Formula: C19H30ClN3O2S
SMILES:   Clc1ccc(S(=O)(=O)NC2CCCCC2N2CCN(CC2)CCC)cc1
InChI:   InChI=1/C19H30ClN3O2S/c1-2-11-22-12-14-23(15-13-22)19-6-4-3-5-18(19)21-26(24,25)17-9-7-16(20)8-10-17/h7-10,18-19,21H,2-6,11-15H2,1H3/t18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=65.7095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.987 g/mol  logS: -3.38667  SlogP: 2.9571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792537  Sterimol/B1: 3.55755  Sterimol/B2: 3.94892  Sterimol/B3: 4.2745
  Sterimol/B4: 7.43895  Sterimol/L: 18.9886 
 
 Surface and Volume Properties
  Accessible surface: 641.46  Positive charged surface: 417.001  Negative charged surface: 224.459  Volume: 376.75
  Hydrophobic surface: 563.736  Hydrophilic surface: 77.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01037245
CHEMDIV-ZINC06809602