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IFLAB-ZINC05144761

 MMsINC code: MMs02071050
Type: Ionized
Formula: C19H22N5O2S2+
SMILES:   s1cccc1S(=O)(=O)Nc1cc(ccc1)-c1nnc(N2CC[NH+](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/p+1

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Potential Energy
Epot(MMFF94)=96.8266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.55 g/mol  logS: -4.4026  SlogP: 1.3406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571949  Sterimol/B1: 3.65432  Sterimol/B2: 4.49885  Sterimol/B3: 4.56254
  Sterimol/B4: 6.84671  Sterimol/L: 18.3654 
 
 Surface and Volume Properties
  Accessible surface: 675.964  Positive charged surface: 414.841  Negative charged surface: 257.227  Volume: 380.625
  Hydrophobic surface: 490.143  Hydrophilic surface: 185.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02071049
IFLAB-ZINC05144761