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MMsINC code: MMs01659156

Type: Tautomer
Formula: C₂₃H₃₁N₃O₃S

SMILES:

S(=O)(=O)(NCCCC)c1cc2nc(n(c2cc1)CCCC)Cc1ccc(OC)cc1

InChI:

InChI=1/C23H31N3O3S/c1-4-6-14-24-30(27,28)20-12-13-22-21(17-20)25-23(26(22)15-7-5-2)16-18-8-10-19(29-3)11-9-18/h8-13,17,24H,4-7,14-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2681 kcal/mol

Physical Properties
Molecular Weight: 429.585 g/mol	logS: -5.3101	SlogP: 4.78057	Reactive groups: 0

Topological Properties
Globularity: 0.0748846	Sterimol/B1: 2.56963	Sterimol/B2: 5.11838	Sterimol/B3: 7.47966
Sterimol/B4: 7.9824	Sterimol/L: 18.1845

Surface and Volume Properties
Accessible surface: 763.579	Positive charged surface: 511.072	Negative charged surface: 252.507	Volume: 424.5
Hydrophobic surface: 603.521	Hydrophilic surface: 160.058

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:

MMs01659155
ENAMINE-ZINC06167888