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CHEMBLOCK-ZINC01432383

 MMsINC code: MMs00524398
Type: Neutral
Formula: C12H13ClFN4S+
SMILES:   Clc1cc(NC(=S)NCCc2[nH+]c[nH]c2)ccc1F
InChI:   InChI=1/C12H12ClFN4S/c13-10-5-8(1-2-11(10)14)18-12(19)16-4-3-9-6-15-7-17-9/h1-2,5-7H,3-4H2,(H,15,17)(H2,16,18,19)/p+1

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Potential Energy
Epot(MMFF94)=32.5192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.781 g/mol  logS: -4.23622  SlogP: 2.15037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306448  Sterimol/B1: 2.50925  Sterimol/B2: 3.11996  Sterimol/B3: 3.81722
  Sterimol/B4: 6.2412  Sterimol/L: 17.1684 
 
 Surface and Volume Properties
  Accessible surface: 533.005  Positive charged surface: 324.287  Negative charged surface: 208.719  Volume: 263.75
  Hydrophobic surface: 331.239  Hydrophilic surface: 201.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00524399
CHEMBLOCK-ZINC01432383