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ENAMINE-ZINC03411120

 MMsINC code: MMs01425807
Type: Neutral
Formula: C17H15ClN4OS2
SMILES:   Clc1ccccc1Cn1nc(c2cc(sc12)C(=O)NC=1SCCN=1)C
InChI:   InChI=1/C17H15ClN4OS2/c1-10-12-8-14(15(23)20-17-19-6-7-24-17)25-16(12)22(21-10)9-11-4-2-3-5-13(11)18/h2-5,8H,6-7,9H2,1H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=103.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.919 g/mol  logS: -6.77325  SlogP: 4.20692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483235  Sterimol/B1: 2.25351  Sterimol/B2: 2.79278  Sterimol/B3: 4.53492
  Sterimol/B4: 9.38496  Sterimol/L: 17.6592 
 
 Surface and Volume Properties
  Accessible surface: 605.968  Positive charged surface: 346.704  Negative charged surface: 253.588  Volume: 333.75
  Hydrophobic surface: 474.859  Hydrophilic surface: 131.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.