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OTAVA-ZINC05555232

 MMsINC code: MMs02601976
Type: Neutral
Formula: C13H15Cl2N5OS
SMILES:   Clc1cccc(Cl)c1NC(=O)CSc1nnc(n1N)CCC
InChI:   InChI=1/C13H15Cl2N5OS/c1-2-4-10-18-19-13(20(10)16)22-7-11(21)17-12-8(14)5-3-6-9(12)15/h3,5-6H,2,4,7,16H2,1H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=74.3572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.269 g/mol  logS: -5.76074  SlogP: 2.98197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374184  Sterimol/B1: 3.21382  Sterimol/B2: 4.08447  Sterimol/B3: 4.30091
  Sterimol/B4: 5.18304  Sterimol/L: 19.2902 
 
 Surface and Volume Properties
  Accessible surface: 590.711  Positive charged surface: 300.495  Negative charged surface: 290.216  Volume: 305.125
  Hydrophobic surface: 404.295  Hydrophilic surface: 186.416
 
 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: no related molecules available.