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CHEMBLOCK-ZINC04727874

 MMsINC code: MMs00574864
Type: Neutral
Formula: C17H22ClN3O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCC(NC3CC(=O)N(CC)C3=O)CC2)cc1
InChI:   InChI=1/C17H22ClN3O4S/c1-2-21-16(22)11-15(17(21)23)19-13-7-9-20(10-8-13)26(24,25)14-5-3-12(18)4-6-14/h3-6,13,15,19H,2,7-11H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=23.9025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.899 g/mol  logS: -3.16391  SlogP: 1.2301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764553  Sterimol/B1: 2.75007  Sterimol/B2: 3.40972  Sterimol/B3: 4.62139
  Sterimol/B4: 6.47716  Sterimol/L: 18.4335 
 
 Surface and Volume Properties
  Accessible surface: 628.666  Positive charged surface: 352.647  Negative charged surface: 276.018  Volume: 347.5
  Hydrophobic surface: 470.538  Hydrophilic surface: 158.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.