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NIH-ZINC04004061

 MMsINC code: MMs02526686
Type: Neutral
Formula: C20H26ClN5O3S
SMILES:   Clc1cc(N2CCN(CC2)C(=O)C2CCN(S(=O)(=O)c3[nH]cnc3)CC2)c(cc1)C
InChI:   InChI=1/C20H26ClN5O3S/c1-15-2-3-17(21)12-18(15)24-8-10-25(11-9-24)20(27)16-4-6-26(7-5-16)30(28,29)19-13-22-14-23-19/h2-3,12-14,16H,4-11H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=105.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.979 g/mol  logS: -3.35471  SlogP: 2.12102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893082  Sterimol/B1: 2.12313  Sterimol/B2: 4.76976  Sterimol/B3: 5.09669
  Sterimol/B4: 7.76186  Sterimol/L: 18.806 
 
 Surface and Volume Properties
  Accessible surface: 691.601  Positive charged surface: 449.688  Negative charged surface: 241.913  Volume: 398.625
  Hydrophobic surface: 556.792  Hydrophilic surface: 134.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.