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CHEMDIV-ZINC05067989

 MMsINC code: MMs00986769
Type: Neutral
Formula: C18H26N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(C)C)C(=O)NC1CCCCC1C
InChI:   InChI=1/C18H26N4O3S2/c1-11(2)16(18(23)19-13-8-5-4-7-12(13)3)22-27(24,25)15-10-6-9-14-17(15)21-26-20-14/h6,9-13,16,22H,4-5,7-8H2,1-3H3,(H,19,23)/t12-,13+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=57.7556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.563 g/mol  logS: -4.30884  SlogP: 2.6891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152173  Sterimol/B1: 2.41628  Sterimol/B2: 3.846  Sterimol/B3: 4.83159
  Sterimol/B4: 8.12493  Sterimol/L: 15.5682 
 
 Surface and Volume Properties
  Accessible surface: 592.174  Positive charged surface: 368.96  Negative charged surface: 223.214  Volume: 367.5
  Hydrophobic surface: 386.206  Hydrophilic surface: 205.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.