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ENAMINE-ZINC03455658

 MMsINC code: MMs01453779
Type: Neutral
Formula: C16H22ClN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)N(C(C)C)C(C)C)n1N
InChI:   InChI=1/C16H22ClN5OS/c1-10(2)21(11(3)4)14(23)9-24-16-20-19-15(22(16)18)12-6-5-7-13(17)8-12/h5-8,10-11H,9,18H2,1-4H3

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Potential Energy
Epot(MMFF94)=117.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.905 g/mol  logS: -6.38182  SlogP: 3.0498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425389  Sterimol/B1: 2.52998  Sterimol/B2: 2.9552  Sterimol/B3: 4.36165
  Sterimol/B4: 6.33036  Sterimol/L: 18.7603 
 
 Surface and Volume Properties
  Accessible surface: 607.789  Positive charged surface: 309.751  Negative charged surface: 298.038  Volume: 338.625
  Hydrophobic surface: 388.396  Hydrophilic surface: 219.393
 
 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.