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IFLAB-ZINC05153922

 MMsINC code: MMs02075624
Type: Neutral
Formula: C18H22N4O3S
SMILES:   S(=O)(=O)(NCCCn1ccnc1)c1cc2c3N(CCCc3c1)C(=O)C2C
InChI:   InChI=1/C18H22N4O3S/c1-13-16-11-15(10-14-4-2-8-22(17(14)16)18(13)23)26(24,25)20-5-3-7-21-9-6-19-12-21/h6,9-13,20H,2-5,7-8H2,1H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=26.0375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.465 g/mol  logS: -2.58458  SlogP: 1.91437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107512  Sterimol/B1: 2.82392  Sterimol/B2: 3.35637  Sterimol/B3: 5.86109
  Sterimol/B4: 7.94273  Sterimol/L: 16.951 
 
 Surface and Volume Properties
  Accessible surface: 630.561  Positive charged surface: 437.171  Negative charged surface: 193.389  Volume: 339.75
  Hydrophobic surface: 449.88  Hydrophilic surface: 180.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.