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ENAMINE-ZINC05936991

MMsINC code: MMs01646036

Type: Tautomer
Formula: C₂₀H₂₇N₃O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCN(CC1)CC(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C20H27N3O3S2/c1-17(9-10-18-6-3-2-4-7-18)21-19(24)16-22-11-13-23(14-12-22)28(25,26)20-8-5-15-27-20/h2-8,15,17H,9-14,16H2,1H3,(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9676 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 421.586 g/mol	logS: -3.8411	SlogP: 2.19187	Reactive groups: 0

Topological Properties
Globularity: 0.0583677	Sterimol/B1: 2.28535	Sterimol/B2: 2.57213	Sterimol/B3: 5.60614
Sterimol/B4: 7.02199	Sterimol/L: 21.6745

Surface and Volume Properties
Accessible surface: 705.717	Positive charged surface: 429.101	Negative charged surface: 276.616	Volume: 393.625
Hydrophobic surface: 597.926	Hydrophilic surface: 107.791

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

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Parent related molecule:

MMs01646035
ENAMINE-ZINC05936991