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ENAMINE-ZINC03545798

 MMsINC code: MMs01500723
Type: Neutral
Formula: C17H17ClN4S
SMILES:   Clc1cc(ccc1)-c1nnc(SCc2cc(ccc2C)C)n1N
InChI:   InChI=1/C17H17ClN4S/c1-11-6-7-12(2)14(8-11)10-23-17-21-20-16(22(17)19)13-4-3-5-15(18)9-13/h3-9H,10,19H2,1-2H3

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Potential Energy
Epot(MMFF94)=83.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.87 g/mol  logS: -7.72214  SlogP: 4.48784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526745  Sterimol/B1: 2.33213  Sterimol/B2: 2.79558  Sterimol/B3: 4.66251
  Sterimol/B4: 7.11728  Sterimol/L: 18.1864 
 
 Surface and Volume Properties
  Accessible surface: 598.057  Positive charged surface: 297.074  Negative charged surface: 300.984  Volume: 319.875
  Hydrophobic surface: 477.586  Hydrophilic surface: 120.471
 
 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.