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MMsINC code: MMs01693602

Type: Tautomer
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)NC(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H25N3O3S/c1-17(18-8-4-2-5-9-18)21-20(24)16-22-12-14-23(15-13-22)27(25,26)19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4533 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -3.61285	SlogP: 1.9658	Reactive groups: 0

Topological Properties
Globularity: 0.0886268	Sterimol/B1: 2.55768	Sterimol/B2: 3.92812	Sterimol/B3: 3.99203
Sterimol/B4: 7.81622	Sterimol/L: 16.9771

Surface and Volume Properties
Accessible surface: 656.306	Positive charged surface: 407.862	Negative charged surface: 248.444	Volume: 365.5
Hydrophobic surface: 548.639	Hydrophilic surface: 107.667

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

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:

MMs01693601
ENAMINE-ZINC06653305