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CHEMDIV-ZINC06737165

 MMsINC code: MMs01005347
Type: Neutral
Formula: C20H21ClN4OS
SMILES:   Clc1cc(NC(=O)c2sc3nc4CCN(Cc4cc3c2N)CC)ccc1C
InChI:   InChI=1/C20H21ClN4OS/c1-3-25-7-6-16-12(10-25)8-14-17(22)18(27-20(14)24-16)19(26)23-13-5-4-11(2)15(21)9-13/h4-5,8-9H,3,6-7,10,22H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=84.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.934 g/mol  logS: -5.66567  SlogP: 4.73699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135749  Sterimol/B1: 2.56085  Sterimol/B2: 2.86692  Sterimol/B3: 3.61484
  Sterimol/B4: 6.48332  Sterimol/L: 20.8404 
 
 Surface and Volume Properties
  Accessible surface: 650.831  Positive charged surface: 386.281  Negative charged surface: 259.691  Volume: 364.125
  Hydrophobic surface: 526.11  Hydrophilic surface: 124.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01005348
CHEMDIV-ZINC06737165