MMsINC Database Search


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MMsINC code: MMs01381785

Type: Tautomer
Formula: C₁₈H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNCC(=O)N1CCc2c1cccc2

InChI:

InChI=1/C18H21N3O3S/c19-25(23,24)16-7-5-14(6-8-16)9-11-20-13-18(22)21-12-10-15-3-1-2-4-17(15)21/h1-8,20H,9-13H2,(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9293 kcal/mol

Physical Properties
Molecular Weight: 359.45 g/mol	logS: -3.48777	SlogP: 1.05534	Reactive groups: 0

Topological Properties
Globularity: 0.032339	Sterimol/B1: 2.50998	Sterimol/B2: 3.57295	Sterimol/B3: 3.68771
Sterimol/B4: 7.56073	Sterimol/L: 19.1998

Surface and Volume Properties
Accessible surface: 624.102	Positive charged surface: 373.846	Negative charged surface: 250.256	Volume: 330.75
Hydrophobic surface: 438.554	Hydrophilic surface: 185.548

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01381784
ENAMINE-ZINC03338954