MMsINC Database Search


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MMsINC code: MMs03626809

Type: Neutral
Formula: C₂₀H₃₂N₂O₄S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc(C)c(OCC(=O)NCCC(C)C)cc1

InChI:

InChI=1/C20H32N2O4S/c1-15(2)11-12-21-20(23)14-26-19-10-9-18(13-16(19)3)27(24,25)22-17-7-5-4-6-8-17/h9-10,13,15,17,22H,4-8,11-12,14H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5562 kcal/mol

Physical Properties
Molecular Weight: 396.552 g/mol	logS: -4.63684	SlogP: 3.14712	Reactive groups: 0

Topological Properties
Globularity: 0.0410371	Sterimol/B1: 2.30507	Sterimol/B2: 2.91643	Sterimol/B3: 5.57786
Sterimol/B4: 9.48059	Sterimol/L: 19.8977

Surface and Volume Properties
Accessible surface: 714.584	Positive charged surface: 495.39	Negative charged surface: 219.194	Volume: 390
Hydrophobic surface: 544.131	Hydrophilic surface: 170.453

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.