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ANALYTICONDISCOVERY-ZINC05398674

 MMsINC code: MMs00036228
Type: Ionized
Formula: C21H31N4O6S+
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(C(OC)=O)C)C(=O)C1CC[NH2+]CC1)c1cc
ccc1
InChI:   InChI=1/C21H30N4O6S/c1-15(21(28)31-2)23-19(26)18-14-24(20(27)16-8-10-22-11-9-16)12-13-25(18)32(29,30)17-6-4-3-5-7-17/h3-7,15-16,18,22H,8-14H2,1-2H3,(H,23,26)/p+1/t15-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=66.2075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.567 g/mol  logS: -2.47322  SlogP: -1.4608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927217  Sterimol/B1: 2.53185  Sterimol/B2: 3.02197  Sterimol/B3: 5.86706
  Sterimol/B4: 9.00052  Sterimol/L: 19.3557 
 
 Surface and Volume Properties
  Accessible surface: 721.766  Positive charged surface: 520.828  Negative charged surface: 200.939  Volume: 429.5
  Hydrophobic surface: 514.12  Hydrophilic surface: 207.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00036227
ANALYTICONDISCOVERY-ZINC05398674