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ENAMINE-ZINC06561502

 MMsINC code: MMs01674905
Type: Neutral
Formula: C16H22N4O3S3
SMILES:   s1cccc1-c1nc(SCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)[nH]n1
InChI:   InChI=1/C16H22N4O3S3/c1-11(2)8-20(12-5-7-26(22,23)10-12)14(21)9-25-16-17-15(18-19-16)13-4-3-6-24-13/h3-4,6,11-12H,5,7-10H2,1-2H3,(H,17,18,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=68.4804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.575 g/mol  logS: -5.17384  SlogP: 2.297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632063  Sterimol/B1: 2.32148  Sterimol/B2: 2.84959  Sterimol/B3: 5.07829
  Sterimol/B4: 7.9447  Sterimol/L: 18.601 
 
 Surface and Volume Properties
  Accessible surface: 641.303  Positive charged surface: 340.609  Negative charged surface: 300.694  Volume: 358.5
  Hydrophobic surface: 396.389  Hydrophilic surface: 244.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.