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MAYBRIDGE-ZINC03135242

 MMsINC code: MMs02161352
Type: Neutral
Formula: C11H10ClN3S
SMILES:   Clc1ccc(cc1)-c1nc(SCC=C)[nH]n1
InChI:   InChI=1/C11H10ClN3S/c1-2-7-16-11-13-10(14-15-11)8-3-5-9(12)6-4-8/h2-6H,1,7H2,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=35.7099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.741 g/mol  logS: -5.5227  SlogP: 3.4032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193435  Sterimol/B1: 2.33896  Sterimol/B2: 3.14407  Sterimol/B3: 3.28459
  Sterimol/B4: 6.30097  Sterimol/L: 15.6138 
 
 Surface and Volume Properties
  Accessible surface: 469.606  Positive charged surface: 224.255  Negative charged surface: 245.351  Volume: 225.625
  Hydrophobic surface: 297.096  Hydrophilic surface: 172.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.