MMsINC Database Search


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MMsINC code: MMs02067940

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S1(=O)(=O)N(CCC(=O)Nc2cc(ccc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C17H16N2O4S/c1-12-5-4-6-13(11-12)18-16(20)9-10-19-17(21)14-7-2-3-8-15(14)24(19,22)23/h2-8,11H,9-10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1356 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -4.17874	SlogP: 2.16832	Reactive groups: 0

Topological Properties
Globularity: 0.0390915	Sterimol/B1: 2.54679	Sterimol/B2: 2.72166	Sterimol/B3: 5.04456
Sterimol/B4: 5.62036	Sterimol/L: 18.9809

Surface and Volume Properties
Accessible surface: 572.737	Positive charged surface: 305.913	Negative charged surface: 266.824	Volume: 303.125
Hydrophobic surface: 430.603	Hydrophilic surface: 142.134

Pharmacophoric Properties
Hydrogen bond donors: 1	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.