MMsINC Database Search


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MMsINC code: MMs03389174

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COc1ccc(cc1)C

InChI:

InChI=1/C17H20N2O4S/c1-13-2-6-15(7-3-13)23-12-17(20)19-11-10-14-4-8-16(9-5-14)24(18,21)22/h2-9H,10-12H2,1H3,(H,19,20)(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9843 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -4.13773	SlogP: 1.38009	Reactive groups: 0

Topological Properties
Globularity: 0.0224657	Sterimol/B1: 3.18872	Sterimol/B2: 3.61563	Sterimol/B3: 3.61939
Sterimol/B4: 4.49525	Sterimol/L: 22.1861

Surface and Volume Properties
Accessible surface: 640.307	Positive charged surface: 370.006	Negative charged surface: 270.301	Volume: 321.5
Hydrophobic surface: 443.52	Hydrophilic surface: 196.787

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

MMs03389175
PUBCHEM-ZINC05794539