MMsINC Database Search


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MMsINC code: MMs02732018

Type: Ionized
Formula: C₁₉H₂₈N₃O₃S+

SMILES:

S(CC)c1nc2c(n1C)CC[NH+](C2)CC(O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H27N3O3S/c1-5-26-19-20-14-11-22(9-8-15(14)21(19)2)12-16(23)13-6-7-17(24-3)18(10-13)25-4/h6-7,10,16,23H,5,8-9,11-12H2,1-4H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5049 kcal/mol

Physical Properties
Molecular Weight: 378.517 g/mol	logS: -3.83635	SlogP: 1.94497	Reactive groups: 0

Topological Properties
Globularity: 0.0339369	Sterimol/B1: 2.49502	Sterimol/B2: 2.98522	Sterimol/B3: 4.06843
Sterimol/B4: 7.73427	Sterimol/L: 19.6984

Surface and Volume Properties
Accessible surface: 690.106	Positive charged surface: 571.952	Negative charged surface: 118.154	Volume: 373.625
Hydrophobic surface: 555.954	Hydrophilic surface: 134.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs02732017
PUBCHEM-ZINC00711265