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COMGENEX-ZINC06727686

 MMsINC code: MMs01195885
Type: Tautomer
Formula: C19H31N3O3S+2
SMILES:   S1C(CC)C(=O)N(CC[NH+]2CC[NH2+]CC2)C1c1cc(OC)ccc1OC
InChI:   InChI=1/C19H29N3O3S/c1-4-17-18(23)22(12-11-21-9-7-20-8-10-21)19(26-17)15-13-14(24-2)5-6-16(15)25-3/h5-6,13,17,19-20H,4,7-12H2,1-3H3/p+2/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.541 g/mol  logS: -2.8411  SlogP: -0.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248033  Sterimol/B1: 2.51137  Sterimol/B2: 5.39532  Sterimol/B3: 6.45125
  Sterimol/B4: 10.9167  Sterimol/L: 14.7899 
 
 Surface and Volume Properties
  Accessible surface: 679.448  Positive charged surface: 565.193  Negative charged surface: 114.255  Volume: 381.625
  Hydrophobic surface: 517.7  Hydrophilic surface: 161.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs01195884
COMGENEX-ZINC06727686