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MMsINC code: MMs01414984

Type: Tautomer
Formula: C₁₉H₂₃N₃O₃S₂

SMILES:

S(CCOc1ccccc1)c1nc2cc(S(=O)(=O)N)ccc2n1CCCC

InChI:

InChI=1/C19H23N3O3S2/c1-2-3-11-22-18-10-9-16(27(20,23)24)14-17(18)21-19(22)26-13-12-25-15-7-5-4-6-8-15/h4-10,14H,2-3,11-13H2,1H3,(H2,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7726 kcal/mol

Physical Properties
Molecular Weight: 405.543 g/mol	logS: -6.43726	SlogP: 3.9213	Reactive groups: 0

Topological Properties
Globularity: 0.0285398	Sterimol/B1: 2.38793	Sterimol/B2: 2.51684	Sterimol/B3: 4.10441
Sterimol/B4: 12.3828	Sterimol/L: 19.2947

Surface and Volume Properties
Accessible surface: 700.008	Positive charged surface: 422.297	Negative charged surface: 277.71	Volume: 372.125
Hydrophobic surface: 492.764	Hydrophilic surface: 207.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs01414983
ENAMINE-ZINC03393076