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OTAVA-ZINC05582032

 MMsINC code: MMs02603729
Type: Neutral
Formula: C13H15Cl2N5OS
SMILES:   Clc1cc(NC(=O)C(Sc2nnc(n2N)CC)C)cc(Cl)c1
InChI:   InChI=1/C13H15Cl2N5OS/c1-3-11-18-19-13(20(11)16)22-7(2)12(21)17-10-5-8(14)4-9(15)6-10/h4-7H,3,16H2,1-2H3,(H,17,21)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=57.6732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.269 g/mol  logS: -5.57273  SlogP: 2.98037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495448  Sterimol/B1: 3.28857  Sterimol/B2: 3.76288  Sterimol/B3: 4.38567
  Sterimol/B4: 4.76761  Sterimol/L: 18.626 
 
 Surface and Volume Properties
  Accessible surface: 589.222  Positive charged surface: 282.825  Negative charged surface: 306.397  Volume: 302.875
  Hydrophobic surface: 393.653  Hydrophilic surface: 195.569
 
 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.