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IBS-ZINC05030093

 MMsINC code: MMs01915845
Type: Neutral
Formula: C20H21ClN4O2S
SMILES:   Clc1ccc(S(=O)(=O)Nc2nc3c(nc2N2CC(CCC2)C)cccc3)cc1
InChI:   InChI=1/C20H21ClN4O2S/c1-14-5-4-12-25(13-14)20-19(22-17-6-2-3-7-18(17)23-20)24-28(26,27)16-10-8-15(21)9-11-16/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,22,24)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=108.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.933 g/mol  logS: -4.58606  SlogP: 4.3203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189552  Sterimol/B1: 2.78752  Sterimol/B2: 4.45382  Sterimol/B3: 6.78977
  Sterimol/B4: 8.61704  Sterimol/L: 14.2699 
 
 Surface and Volume Properties
  Accessible surface: 644.486  Positive charged surface: 356.558  Negative charged surface: 287.928  Volume: 369.625
  Hydrophobic surface: 521.805  Hydrophilic surface: 122.681
 
 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.