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NIH-ZINC04257959

 MMsINC code: MMs02533688
Type: Ionized
Formula: C21H25N4O3S2+
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)CN1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C21H24N4O3S2/c1-30(27,28)17-7-8-18-19(13-17)29-21(22-18)23-20(26)15-25-11-9-24(10-12-25)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,22,23,26)/p+1

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Potential Energy
Epot(MMFF94)=90.4695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.588 g/mol  logS: -4.70264  SlogP: 1.3054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516792  Sterimol/B1: 3.6501  Sterimol/B2: 3.87417  Sterimol/B3: 4.15734
  Sterimol/B4: 8.6879  Sterimol/L: 19.3933 
 
 Surface and Volume Properties
  Accessible surface: 732.557  Positive charged surface: 439.892  Negative charged surface: 292.664  Volume: 407.75
  Hydrophobic surface: 567.72  Hydrophilic surface: 164.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs02533687
NIH-ZINC04257959