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OTAVA-ZINC05605405

 MMsINC code: MMs02603915
Type: Neutral
Formula: C13H15Cl2N5OS
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2N)C(C)C)cc(Cl)c1
InChI:   InChI=1/C13H15Cl2N5OS/c1-7(2)12-18-19-13(20(12)16)22-6-11(21)17-10-4-8(14)3-9(15)5-10/h3-5,7H,6,16H2,1-2H3,(H,17,21)

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Potential Energy
Epot(MMFF94)=54.5611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.269 g/mol  logS: -5.44729  SlogP: 3.1529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272333  Sterimol/B1: 2.47302  Sterimol/B2: 3.2831  Sterimol/B3: 4.50383
  Sterimol/B4: 5.94525  Sterimol/L: 18.697 
 
 Surface and Volume Properties
  Accessible surface: 603.052  Positive charged surface: 294.37  Negative charged surface: 308.682  Volume: 303.75
  Hydrophobic surface: 390.389  Hydrophilic surface: 212.663
 
 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.