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OTAVA-ZINC05555185

 MMsINC code: MMs02601955
Type: Neutral
Formula: C13H16ClN5OS
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2N)CCC)ccc1
InChI:   InChI=1/C13H16ClN5OS/c1-2-4-11-17-18-13(19(11)15)21-8-12(20)16-10-6-3-5-9(14)7-10/h3,5-7H,2,4,8,15H2,1H3,(H,16,20)

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Potential Energy
Epot(MMFF94)=55.4602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.824 g/mol  logS: -5.02645  SlogP: 2.32857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018939  Sterimol/B1: 2.43232  Sterimol/B2: 3.59272  Sterimol/B3: 3.84598
  Sterimol/B4: 3.98012  Sterimol/L: 19.7876 
 
 Surface and Volume Properties
  Accessible surface: 580.449  Positive charged surface: 321.269  Negative charged surface: 259.18  Volume: 290.25
  Hydrophobic surface: 383.916  Hydrophilic surface: 196.533
 
 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.