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OTAVA-ZINC05582038

 MMsINC code: MMs02603732
Type: Neutral
Formula: C15H19Cl2N5OS
SMILES:   Clc1cc(NC(=O)C(Sc2nnc(n2N)CCCC)C)cc(Cl)c1
InChI:   InChI=1/C15H19Cl2N5OS/c1-3-4-5-13-20-21-15(22(13)18)24-9(2)14(23)19-12-7-10(16)6-11(17)8-12/h6-9H,3-5,18H2,1-2H3,(H,19,23)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=57.6486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.323 g/mol  logS: -6.60317  SlogP: 3.76057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386163  Sterimol/B1: 2.37562  Sterimol/B2: 4.72546  Sterimol/B3: 4.76955
  Sterimol/B4: 5.17942  Sterimol/L: 21.0154 
 
 Surface and Volume Properties
  Accessible surface: 650.929  Positive charged surface: 335.721  Negative charged surface: 315.208  Volume: 339
  Hydrophobic surface: 455.107  Hydrophilic surface: 195.822
 
 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.