MMsINC Database Search


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MMsINC code: MMs01600137

Type: Neutral
Formula: C₁₇H₁₅NO₄S

SMILES:

S1(=O)(=O)N(CC(=O)c2ccc(cc2)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C17H15NO4S/c1-2-12-7-9-13(10-8-12)15(19)11-18-17(20)14-5-3-4-6-16(14)23(18,21)22/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6233 kcal/mol

Physical Properties
Molecular Weight: 329.376 g/mol	logS: -4.91486	SlogP: 2.27637	Reactive groups: 0

Topological Properties
Globularity: 0.0491181	Sterimol/B1: 3.06478	Sterimol/B2: 3.68934	Sterimol/B3: 3.89018
Sterimol/B4: 4.59747	Sterimol/L: 18.3842

Surface and Volume Properties
Accessible surface: 553.918	Positive charged surface: 281.584	Negative charged surface: 272.334	Volume: 292.125
Hydrophobic surface: 404.203	Hydrophilic surface: 149.715

Pharmacophoric Properties
Hydrogen bond donors: 0	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.