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CHEMDIV-ZINC00215237

 MMsINC code: MMs00841623
Type: Neutral
Formula: C14H19N3O2S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C14H19N3O2S2/c1-9-5-3-6-11(10(9)2)17-21(18,19)13-8-4-7-12-14(13)16-20-15-12/h4,7-11,17H,3,5-6H2,1-2H3/t9-,10-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=62.1683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.457 g/mol  logS: -3.92074  SlogP: 2.7943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111555  Sterimol/B1: 3.72886  Sterimol/B2: 3.76989  Sterimol/B3: 4.73078
  Sterimol/B4: 5.24408  Sterimol/L: 13.5574 
 
 Surface and Volume Properties
  Accessible surface: 478.938  Positive charged surface: 288.985  Negative charged surface: 189.953  Volume: 279.125
  Hydrophobic surface: 291.265  Hydrophilic surface: 187.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.