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CHEMDIV-ZINC06809599

 MMsINC code: MMs01037238
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+/m0/s1

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Potential Energy
Epot(MMFF94)=65.5134 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: 0.118382  Sterimol/B1: 3.86615  Sterimol/B2: 3.88454  Sterimol/B3: 4.29587
  Sterimol/B4: 7.99504  Sterimol/L: 15.3572 
 
 Surface and Volume Properties
  Accessible surface: 600.562  Positive charged surface: 389.182  Negative charged surface: 211.379  Volume: 374.875
  Hydrophobic surface: 511.089  Hydrophilic surface: 89.473
 
 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


MMs01037239
CHEMDIV-ZINC06809599