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OTAVA-ZINC05582078

 MMsINC code: MMs02603750
Type: Neutral
Formula: C12H13Cl2N5OS
SMILES:   Clc1ccc(Cl)cc1NC(=O)C(Sc1nnc(n1N)C)C
InChI:   InChI=1/C12H13Cl2N5OS/c1-6(21-12-18-17-7(2)19(12)15)11(20)16-10-5-8(13)3-4-9(10)14/h3-6H,15H2,1-2H3,(H,16,20)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=69.4874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.242 g/mol  logS: -5.37096  SlogP: 2.72642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552527  Sterimol/B1: 3.13659  Sterimol/B2: 4.30495  Sterimol/B3: 4.31812
  Sterimol/B4: 5.16576  Sterimol/L: 17.0723 
 
 Surface and Volume Properties
  Accessible surface: 558.066  Positive charged surface: 252.808  Negative charged surface: 305.258  Volume: 285
  Hydrophobic surface: 386.165  Hydrophilic surface: 171.901
 
 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.