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CHEMDIV-ZINC00426915

 MMsINC code: MMs00851939
Type: Neutral
Formula: C18H19N3O2S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NC1CCCCC1
InChI:   InChI=1/C18H19N3O2S/c1-11-6-5-9-21-15(11)20-17-13(18(21)23)10-14(24-17)16(22)19-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=42.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -4.76484  SlogP: 3.77  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243722  Sterimol/B1: 1.969  Sterimol/B2: 3.1363  Sterimol/B3: 3.62769
  Sterimol/B4: 7.20232  Sterimol/L: 18.5444 
 
 Surface and Volume Properties
  Accessible surface: 584.972  Positive charged surface: 348.179  Negative charged surface: 236.794  Volume: 314.625
  Hydrophobic surface: 494.448  Hydrophilic surface: 90.524
 
 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.