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CHEMBLOCK-ZINC04776761

 MMsINC code: MMs00579225
Type: Ionized
Formula: C17H23N4O5S+
SMILES:   S(=O)(=O)(NCC([NH+]1CCOCC1)c1ccccc1)C=1C(=O)NC(=O)NC=1C
InChI:   InChI=1/C17H22N4O5S/c1-12-15(16(22)20-17(23)19-12)27(24,25)18-11-14(13-5-3-2-4-6-13)21-7-9-26-10-8-21/h2-6,14,18H,7-11H2,1H3,(H2,19,20,22,23)/p+1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=30.3996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.46 g/mol  logS: -2.5261  SlogP: -1.2714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141993  Sterimol/B1: 3.76585  Sterimol/B2: 5.14578  Sterimol/B3: 5.36174
  Sterimol/B4: 6.65454  Sterimol/L: 15.0537 
 
 Surface and Volume Properties
  Accessible surface: 613.736  Positive charged surface: 389.018  Negative charged surface: 224.717  Volume: 350.75
  Hydrophobic surface: 393.744  Hydrophilic surface: 219.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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MMs00579224
CHEMBLOCK-ZINC04776761