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OTAVA-ZINC05582042

 MMsINC code: MMs02603734
Type: Neutral
Formula: C14H17Cl2N5OS
SMILES:   Clc1cc(NC(=O)C(Sc2nnc(n2N)C(C)C)C)cc(Cl)c1
InChI:   InChI=1/C14H17Cl2N5OS/c1-7(2)12-19-20-14(21(12)17)23-8(3)13(22)18-11-5-9(15)4-10(16)6-11/h4-8H,17H2,1-3H3,(H,18,22)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=61.2366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.296 g/mol  logS: -5.7745  SlogP: 3.5414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342618  Sterimol/B1: 2.6585  Sterimol/B2: 3.32924  Sterimol/B3: 4.55865
  Sterimol/B4: 5.97839  Sterimol/L: 18.8105 
 
 Surface and Volume Properties
  Accessible surface: 619.476  Positive charged surface: 301.504  Negative charged surface: 317.972  Volume: 319.75
  Hydrophobic surface: 407.862  Hydrophilic surface: 211.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.