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OTAVA-ZINC05605403

 MMsINC code: MMs02603914
Type: Neutral
Formula: C14H17Cl2N5OS
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2N)CCCC)cc(Cl)c1
InChI:   InChI=1/C14H17Cl2N5OS/c1-2-3-4-12-19-20-14(21(12)17)23-8-13(22)18-11-6-9(15)5-10(16)7-11/h5-7H,2-4,8,17H2,1H3,(H,18,22)

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Potential Energy
Epot(MMFF94)=50.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.296 g/mol  logS: -6.27596  SlogP: 3.37207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265359  Sterimol/B1: 2.33072  Sterimol/B2: 4.34141  Sterimol/B3: 4.79115
  Sterimol/B4: 4.83869  Sterimol/L: 21.1367 
 
 Surface and Volume Properties
  Accessible surface: 634.469  Positive charged surface: 329.949  Negative charged surface: 304.52  Volume: 320.875
  Hydrophobic surface: 438.89  Hydrophilic surface: 195.579
 
 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.