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CHEMDIV-ZINC03006961

 MMsINC code: MMs00901015
Type: Ionized
Formula: C22H31N4O6S2+
SMILES:   s1c2c(CC[NH+](C2)C)c(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N(CCOC)CC
OC)cc1
InChI:   InChI=1/C22H30N4O6S2/c1-25-9-8-17-18(14-25)33-22(19(17)20(23)27)24-21(28)15-4-6-16(7-5-15)34(29,30)26(10-12-31-2)11-13-32-3/h4-7H,8-14H2,1-3H3,(H2,23,27)(H,24,28)/p+1

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Potential Energy
Epot(MMFF94)=67.5396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.644 g/mol  logS: -3.95469  SlogP: 0.21997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505964  Sterimol/B1: 3.37134  Sterimol/B2: 3.40853  Sterimol/B3: 5.264
  Sterimol/B4: 7.02228  Sterimol/L: 22.8505 
 
 Surface and Volume Properties
  Accessible surface: 771.933  Positive charged surface: 586.213  Negative charged surface: 185.719  Volume: 462.625
  Hydrophobic surface: 550.075  Hydrophilic surface: 221.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00901014
CHEMDIV-ZINC03006961