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IFLAB-ZINC02705958

 MMsINC code: MMs01997003
Type: Ionized
Formula: C21H23N4OS2+
SMILES:   S1c2n(ncn2)C(O)=C1C([NH+]1CCC(CC1)Cc1ccccc1)c1sccc1
InChI:   InChI=1/C21H22N4OS2/c26-20-19(28-21-22-14-23-25(20)21)18(17-7-4-12-27-17)24-10-8-16(9-11-24)13-15-5-2-1-3-6-15/h1-7,12,14,16,18,26H,8-11,13H2/p+1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=59.9953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.574 g/mol  logS: -5.57467  SlogP: 3.50377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845684  Sterimol/B1: 3.44987  Sterimol/B2: 4.41586  Sterimol/B3: 5.24264
  Sterimol/B4: 6.32915  Sterimol/L: 18.3382 
 
 Surface and Volume Properties
  Accessible surface: 658.047  Positive charged surface: 396.127  Negative charged surface: 261.92  Volume: 387.5
  Hydrophobic surface: 519.87  Hydrophilic surface: 138.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01997002
IFLAB-ZINC02705958