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IFLAB-ZINC05144761

 MMsINC code: MMs02071049
Type: Neutral
Formula: C19H21N5O2S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc(ccc1)-c1nnc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C19H21N5O2S2/c1-23-9-11-24(12-10-23)18-8-7-17(20-21-18)15-4-2-5-16(14-15)22-28(25,26)19-6-3-13-27-19/h2-8,13-14,22H,9-12H2,1H3

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Potential Energy
Epot(MMFF94)=151.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.542 g/mol  logS: -4.42699  SlogP: 2.7577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549399  Sterimol/B1: 3.77018  Sterimol/B2: 4.59829  Sterimol/B3: 5.20265
  Sterimol/B4: 6.3964  Sterimol/L: 18.3661 
 
 Surface and Volume Properties
  Accessible surface: 658.059  Positive charged surface: 399.208  Negative charged surface: 253.884  Volume: 370.25
  Hydrophobic surface: 521.03  Hydrophilic surface: 137.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02071050
IFLAB-ZINC05144761