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OTAVA-ZINC04747878

 MMsINC code: MMs02585936
Type: Ionized
Formula: C21H34N3O4S+
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)CNCCC[NH+]1CCOCC1)C
InChI:   InChI=1/C21H33N3O4S/c1-3-28-21(26)19-16-6-5-15(2)13-17(16)29-20(19)23-18(25)14-22-7-4-8-24-9-11-27-12-10-24/h15,22H,3-14H2,1-2H3,(H,23,25)/p+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=72.4385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.586 g/mol  logS: -3.99864  SlogP: 0.88284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282626  Sterimol/B1: 2.55172  Sterimol/B2: 3.83289  Sterimol/B3: 3.9209
  Sterimol/B4: 10.6594  Sterimol/L: 21.8885 
 
 Surface and Volume Properties
  Accessible surface: 761.004  Positive charged surface: 607.94  Negative charged surface: 153.063  Volume: 417.875
  Hydrophobic surface: 603.9  Hydrophilic surface: 157.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02585935
OTAVA-ZINC04747878