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MMsINC code: MMs01524005

Type: Tautomer
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)NCCCN(C)C

InChI:

InChI=1/C20H25N3O3S/c1-22(2)13-6-12-21-20(24)17-8-5-9-18(15-17)27(25,26)23-14-11-16-7-3-4-10-19(16)23/h3-5,7-10,15H,6,11-14H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4141 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -3.55196	SlogP: 2.11947	Reactive groups: 0

Topological Properties
Globularity: 0.0640246	Sterimol/B1: 4.05332	Sterimol/B2: 4.19073	Sterimol/B3: 4.99586
Sterimol/B4: 5.43563	Sterimol/L: 20.2702

Surface and Volume Properties
Accessible surface: 669.046	Positive charged surface: 456.094	Negative charged surface: 212.953	Volume: 369
Hydrophobic surface: 569.448	Hydrophilic surface: 99.598

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

search links for this molecule:

Parent related molecule:

MMs01524004
ENAMINE-ZINC03611047