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OTAVA-ZINC01921752

 MMsINC code: MMs02567246
Type: Neutral
Formula: C10H10Cl2N4S
SMILES:   Clc1cc(ccc1Cl)Cn1c(nnc1SC)N
InChI:   InChI=1/C10H10Cl2N4S/c1-17-10-15-14-9(13)16(10)5-6-2-3-7(11)8(12)4-6/h2-4H,5H2,1H3,(H2,13,14)

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Potential Energy
Epot(MMFF94)=32.3208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.19 g/mol  logS: -5.05963  SlogP: 3.2037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113451  Sterimol/B1: 3.06958  Sterimol/B2: 3.86696  Sterimol/B3: 4.29881
  Sterimol/B4: 6.96216  Sterimol/L: 12.7814 
 
 Surface and Volume Properties
  Accessible surface: 458.421  Positive charged surface: 197.518  Negative charged surface: 260.902  Volume: 240.125
  Hydrophobic surface: 313.248  Hydrophilic surface: 145.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.