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PUBCHEM-ZINC05715452

 MMsINC code: MMs03356712
Type: Neutral
Formula: C15H20ClN3S
SMILES:   Clc1ccc(cc1)\C=C/C(=N\N/C(/S)=N/CC(C)C)/C
InChI:   InChI=1/C15H20ClN3S/c1-11(2)10-17-15(20)19-18-12(3)4-5-13-6-8-14(16)9-7-13/h4-9,11H,10H2,1-3H3,(H2,17,19,20)/b5-4-,18-12-

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Potential Energy
Epot(MMFF94)=102.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.865 g/mol  logS: -5.18646  SlogP: 4.2605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20464  Sterimol/B1: 3.80091  Sterimol/B2: 5.04275  Sterimol/B3: 5.49195
  Sterimol/B4: 5.92336  Sterimol/L: 12.756 
 
 Surface and Volume Properties
  Accessible surface: 540.728  Positive charged surface: 313.122  Negative charged surface: 227.606  Volume: 303.375
  Hydrophobic surface: 448.151  Hydrophilic surface: 92.577
 
 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.