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CHEMDIV-ZINC06737139

 MMsINC code: MMs01005297
Type: Neutral
Formula: C19H19ClN4OS
SMILES:   Clc1cccc(NC(=O)c2sc3nc4CCN(Cc4cc3c2N)C)c1C
InChI:   InChI=1/C19H19ClN4OS/c1-10-13(20)4-3-5-14(10)22-18(25)17-16(21)12-8-11-9-24(2)7-6-15(11)23-19(12)26-17/h3-5,8H,6-7,9,21H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.907 g/mol  logS: -5.33846  SlogP: 4.34689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136923  Sterimol/B1: 2.11144  Sterimol/B2: 2.38464  Sterimol/B3: 3.55089
  Sterimol/B4: 6.71519  Sterimol/L: 19.8145 
 
 Surface and Volume Properties
  Accessible surface: 617.701  Positive charged surface: 375.472  Negative charged surface: 236.843  Volume: 345.125
  Hydrophobic surface: 516.526  Hydrophilic surface: 101.175
 
 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


MMs01005298
CHEMDIV-ZINC06737139