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ENAMINE-ZINC00523675

 MMsINC code: MMs01232537
Type: Neutral
Formula: C10H10ClN5OS
SMILES:   Clc1ccccc1-c1nnc(SCC(=O)N)n1N
InChI:   InChI=1/C10H10ClN5OS/c11-7-4-2-1-3-6(7)9-14-15-10(16(9)13)18-5-8(12)17/h1-4H,5,13H2,(H2,12,17)

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Potential Energy
Epot(MMFF94)=62.0092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.743 g/mol  logS: -5.28496  SlogP: 0.8897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00623093  Sterimol/B1: 2.33702  Sterimol/B2: 2.4129  Sterimol/B3: 3.08851
  Sterimol/B4: 6.03545  Sterimol/L: 16.2871 
 
 Surface and Volume Properties
  Accessible surface: 477.422  Positive charged surface: 250.04  Negative charged surface: 227.382  Volume: 236.625
  Hydrophobic surface: 251.964  Hydrophilic surface: 225.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.