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ANALYTICONDISCOVERY-ZINC05398674

 MMsINC code: MMs00036227
Type: Neutral
Formula: C21H30N4O6S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(C(OC)=O)C)C(=O)C1CCNCC1)c1ccccc1
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)/t15-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=108.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.559 g/mol  logS: -2.49761  SlogP: -0.4346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900166  Sterimol/B1: 2.10338  Sterimol/B2: 3.4038  Sterimol/B3: 6.82851
  Sterimol/B4: 9.10078  Sterimol/L: 19.006 
 
 Surface and Volume Properties
  Accessible surface: 710.4  Positive charged surface: 508.82  Negative charged surface: 201.58  Volume: 418.5
  Hydrophobic surface: 543.513  Hydrophilic surface: 166.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00036228
ANALYTICONDISCOVERY-ZINC05398674