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COMGENEX-ZINC04925395

 MMsINC code: MMs01169790
Type: Neutral
Formula: C20H27N2O3S+
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)C[NH2+]CCCOC)c1ccc(OC)cc1
InChI:   InChI=1/C20H26N2O3S/c1-24-12-3-10-21-14-19(23)22-11-8-18-17(9-13-26-18)20(22)15-4-6-16(25-2)7-5-15/h4-7,9,13,20-21H,3,8,10-12,14H2,1-2H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.513 g/mol  logS: -3.3208  SlogP: 1.92617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789831  Sterimol/B1: 3.93689  Sterimol/B2: 4.1614  Sterimol/B3: 6.5823
  Sterimol/B4: 6.58463  Sterimol/L: 18.7326 
 
 Surface and Volume Properties
  Accessible surface: 675.734  Positive charged surface: 511.096  Negative charged surface: 164.638  Volume: 373.25
  Hydrophobic surface: 604.328  Hydrophilic surface: 71.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01169791
COMGENEX-ZINC04925395