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COMGENEX-ZINC06774532

 MMsINC code: MMs01206577
Type: Neutral
Formula: C19H30N3O3S+
SMILES:   s1cccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C19H29N3O3S/c1-14-6-8-19(9-7-14)22(18(24)16-5-4-12-26-16)15(13-25-19)17(23)20-10-11-21(2)3/h4-5,12,14-15H,6-11,13H2,1-3H3,(H,20,23)/p+1/t14-,15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.533 g/mol  logS: -3.61156  SlogP: 0.7562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103567  Sterimol/B1: 2.52944  Sterimol/B2: 2.75796  Sterimol/B3: 5.57048
  Sterimol/B4: 8.41439  Sterimol/L: 17.1096 
 
 Surface and Volume Properties
  Accessible surface: 644.287  Positive charged surface: 482.159  Negative charged surface: 162.127  Volume: 374.375
  Hydrophobic surface: 515.513  Hydrophilic surface: 128.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01206578
COMGENEX-ZINC06774532