MMsINC Database Search


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MMsINC code: MMs02059723

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1CNC(=O)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C17H20N2O4S/c1-13-6-8-15(9-7-13)24(21,22)19-10-2-4-14(19)12-18-17(20)16-5-3-11-23-16/h3,5-9,11,14H,2,4,10,12H2,1H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.893 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -4.01678	SlogP: 2.17112	Reactive groups: 0

Topological Properties
Globularity: 0.123224	Sterimol/B1: 2.43814	Sterimol/B2: 2.88892	Sterimol/B3: 5.47099
Sterimol/B4: 9.73463	Sterimol/L: 14.3512

Surface and Volume Properties
Accessible surface: 574.548	Positive charged surface: 339.581	Negative charged surface: 234.967	Volume: 320.25
Hydrophobic surface: 496.834	Hydrophilic surface: 77.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.