MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01709760

Type: Tautomer
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1cc(ccc1)C)Cc1ccccc1

InChI:

InChI=1/C20H25N3O3S/c1-17-6-5-9-19(14-17)21-20(24)15-22-10-12-23(13-11-22)27(25,26)16-18-7-3-2-4-8-18/h2-9,14H,10-13,15-16H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.312 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -3.75956	SlogP: 2.34752	Reactive groups: 0

Topological Properties
Globularity: 0.0350528	Sterimol/B1: 2.52894	Sterimol/B2: 3.56236	Sterimol/B3: 5.24131
Sterimol/B4: 5.74016	Sterimol/L: 21.9022

Surface and Volume Properties
Accessible surface: 666.038	Positive charged surface: 438.385	Negative charged surface: 227.653	Volume: 368.375
Hydrophobic surface: 582.366	Hydrophilic surface: 83.672

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:

MMs01709759
ENAMINE-ZINC06881445