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PUBCHEM-ZINC05663944

 MMsINC code: MMs03339585
Type: Neutral
Formula: C18H14Cl2N4S
SMILES:   Clc1cc(Cl)ccc1C1=NNC(=S)N1\N=C\C(=C\c1ccccc1)\C
InChI:   InChI=1/C18H14Cl2N4S/c1-12(9-13-5-3-2-4-6-13)11-21-24-17(22-23-18(24)25)15-8-7-14(19)10-16(15)20/h2-11H,1H3,(H,23,25)/b12-9-,21-11+

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Potential Energy
Epot(MMFF94)=138.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.31 g/mol  logS: -7.06096  SlogP: 4.9344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194557  Sterimol/B1: 2.20355  Sterimol/B2: 3.62949  Sterimol/B3: 5.98583
  Sterimol/B4: 8.25955  Sterimol/L: 15.2111 
 
 Surface and Volume Properties
  Accessible surface: 608.794  Positive charged surface: 247.791  Negative charged surface: 361.003  Volume: 341.125
  Hydrophobic surface: 480.369  Hydrophilic surface: 128.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.