MMsINC Database Search


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MMsINC code: MMs00379064

Type: Neutral
Formula: C₂₀H₂₇N₃O₅S

SMILES:

S(=O)(=O)(NCC(=O)N(Cc1occc1)CC(=O)NC(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H27N3O5S/c1-15-7-9-17(10-8-15)29(26,27)21-12-19(25)23(13-16-6-5-11-28-16)14-18(24)22-20(2,3)4/h5-11,21H,12-14H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5374 kcal/mol

Physical Properties
Molecular Weight: 421.518 g/mol	logS: -4.43703	SlogP: 2.07622	Reactive groups: 0

Topological Properties
Globularity: 0.125202	Sterimol/B1: 2.44282	Sterimol/B2: 2.64908	Sterimol/B3: 7.49824
Sterimol/B4: 10.4143	Sterimol/L: 17.3063

Surface and Volume Properties
Accessible surface: 710.565	Positive charged surface: 410.033	Negative charged surface: 300.533	Volume: 393.75
Hydrophobic surface: 515.372	Hydrophilic surface: 195.193

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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Ions/Tautomers related molecules: no related molecules available.