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CHEMDIV-ZINC06737160

 MMsINC code: MMs01005337
Type: Neutral
Formula: C19H19ClN4OS
SMILES:   Clc1cc(NC(=O)c2sc3nc4CCN(Cc4cc3c2N)CC)ccc1
InChI:   InChI=1/C19H19ClN4OS/c1-2-24-7-6-15-11(10-24)8-14-16(21)17(26-19(14)23-15)18(25)22-13-5-3-4-12(20)9-13/h3-5,8-9H,2,6-7,10,21H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.907 g/mol  logS: -5.5052  SlogP: 4.42857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154903  Sterimol/B1: 2.56016  Sterimol/B2: 3.08947  Sterimol/B3: 3.60907
  Sterimol/B4: 6.43405  Sterimol/L: 19.932 
 
 Surface and Volume Properties
  Accessible surface: 630.41  Positive charged surface: 360.062  Negative charged surface: 264.379  Volume: 347
  Hydrophobic surface: 503.786  Hydrophilic surface: 126.624
 
 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


MMs01005338
CHEMDIV-ZINC06737160