MMsINC Database Search


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MMsINC code: MMs00234700

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NC1CCCC1)c1ccc(cc1)C(=O)NCc1occc1

InChI:

InChI=1/C17H20N2O4S/c20-17(18-12-15-6-3-11-23-15)13-7-9-16(10-8-13)24(21,22)19-14-4-1-2-5-14/h3,6-11,14,19H,1-2,4-5,12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7031 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.84438	SlogP: 2.6969	Reactive groups: 0

Topological Properties
Globularity: 0.0705795	Sterimol/B1: 2.52997	Sterimol/B2: 3.85138	Sterimol/B3: 4.16097
Sterimol/B4: 7.52204	Sterimol/L: 16.8835

Surface and Volume Properties
Accessible surface: 607.604	Positive charged surface: 341.136	Negative charged surface: 266.468	Volume: 317.375
Hydrophobic surface: 470.668	Hydrophilic surface: 136.936

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.