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OTAVA-ZINC04747878

 MMsINC code: MMs02585935
Type: Neutral
Formula: C21H33N3O4S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)CNCCCN1CCOCC1)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)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=100.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.578 g/mol  logS: -4.02303  SlogP: 2.29994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247574  Sterimol/B1: 2.49406  Sterimol/B2: 2.5275  Sterimol/B3: 4.88046
  Sterimol/B4: 11.2011  Sterimol/L: 22.0417 
 
 Surface and Volume Properties
  Accessible surface: 766.292  Positive charged surface: 601.971  Negative charged surface: 164.321  Volume: 412.875
  Hydrophobic surface: 620.953  Hydrophilic surface: 145.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02585936
OTAVA-ZINC04747878