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CHEMDIV-ZINC02929348

 MMsINC code: MMs00893372
Type: Neutral
Formula: C16H21N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N(CC(=O)NC3CCCC3)C)ccc2nc1C
InChI:   InChI=1/C16H21N3O3S2/c1-11-17-14-8-7-13(9-15(14)23-11)24(21,22)19(2)10-16(20)18-12-5-3-4-6-12/h7-9,12H,3-6,10H2,1-2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=46.5372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.494 g/mol  logS: -3.10433  SlogP: 2.28402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122349  Sterimol/B1: 2.43063  Sterimol/B2: 2.93181  Sterimol/B3: 4.74373
  Sterimol/B4: 9.04951  Sterimol/L: 15.6479 
 
 Surface and Volume Properties
  Accessible surface: 599.621  Positive charged surface: 388.772  Negative charged surface: 210.848  Volume: 328.25
  Hydrophobic surface: 493.064  Hydrophilic surface: 106.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.