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ENAMINE-ZINC05657802

 MMsINC code: MMs01631137
Type: Neutral
Formula: C14H11ClN4S
SMILES:   Clc1cc(NC(=S)Nc2cc3[nH]ncc3cc2)ccc1
InChI:   InChI=1/C14H11ClN4S/c15-10-2-1-3-11(6-10)17-14(20)18-12-5-4-9-8-16-19-13(9)7-12/h1-8H,(H,16,19)(H2,17,18,20)

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Potential Energy
Epot(MMFF94)=124.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.789 g/mol  logS: -5.4857  SlogP: 4.0252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247124  Sterimol/B1: 2.58737  Sterimol/B2: 2.58742  Sterimol/B3: 3.36255
  Sterimol/B4: 6.02702  Sterimol/L: 16.5614 
 
 Surface and Volume Properties
  Accessible surface: 509.942  Positive charged surface: 257.703  Negative charged surface: 247.03  Volume: 260.5
  Hydrophobic surface: 366.648  Hydrophilic surface: 143.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.