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CHEMDIV-ZINC05068012

 MMsINC code: MMs00986780
Type: Neutral
Formula: C19H28N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(C)C)C(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C19H28N4O3S2/c1-11(2)17(19(24)20-14-8-5-7-12(3)13(14)4)23-28(25,26)16-10-6-9-15-18(16)22-27-21-15/h6,9-14,17,23H,5,7-8H2,1-4H3,(H,20,24)/t12-,13+,14+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=64.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.59 g/mol  logS: -4.82406  SlogP: 2.9351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13196  Sterimol/B1: 3.59721  Sterimol/B2: 4.43262  Sterimol/B3: 5.64137
  Sterimol/B4: 6.11369  Sterimol/L: 17.2071 
 
 Surface and Volume Properties
  Accessible surface: 624.226  Positive charged surface: 395.721  Negative charged surface: 228.505  Volume: 386.5
  Hydrophobic surface: 389.509  Hydrophilic surface: 234.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.