MMsINC Database Search


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MMsINC code: MMs01068037

Type: Neutral
Formula: C₂₀H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC)c1c(noc1\C=C\c1ccc(OC)cc1)C

InChI:

InChI=1/C20H25N3O5S/c1-14-19(29(25,26)23-12-10-16(11-13-23)20(24)21-2)18(28-22-14)9-6-15-4-7-17(27-3)8-5-15/h4-9,16H,10-13H2,1-3H3,(H,21,24)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0263 kcal/mol

Physical Properties
Molecular Weight: 419.502 g/mol	logS: -3.19019	SlogP: 2.30872	Reactive groups: 0

Topological Properties
Globularity: 0.135424	Sterimol/B1: 2.48716	Sterimol/B2: 4.13157	Sterimol/B3: 4.53833
Sterimol/B4: 10.0606	Sterimol/L: 17.4067

Surface and Volume Properties
Accessible surface: 676.277	Positive charged surface: 447.131	Negative charged surface: 229.147	Volume: 382.625
Hydrophobic surface: 543.66	Hydrophilic surface: 132.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.