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PUBCHEM-ZINC04923237

 MMsINC code: MMs03183880
Type: Neutral
Formula: C21H31N3O4S
SMILES:   S1CC(NC12CCN(CC2)C(=O)c1c(OC)cccc1OC)C(=O)NC(CC)C
InChI:   InChI=1/C21H31N3O4S/c1-5-14(2)22-19(25)15-13-29-21(23-15)9-11-24(12-10-21)20(26)18-16(27-3)7-6-8-17(18)28-4/h6-8,14-15,23H,5,9-13H2,1-4H3,(H,22,25)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.562 g/mol  logS: -4.07054  SlogP: 2.2558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110067  Sterimol/B1: 2.18807  Sterimol/B2: 5.12963  Sterimol/B3: 6.4689
  Sterimol/B4: 7.09811  Sterimol/L: 16.9454 
 
 Surface and Volume Properties
  Accessible surface: 699.986  Positive charged surface: 510.787  Negative charged surface: 189.199  Volume: 405.5
  Hydrophobic surface: 549.58  Hydrophilic surface: 150.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.