MMsINC Database Search


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MMsINC code: MMs00096336

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

S(=O)(=O)(CNC(=O)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C15H15NO3S/c1-12-7-9-13(10-8-12)15(17)16-11-20(18,19)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1311 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -3.64546	SlogP: 2.15622	Reactive groups: 0

Topological Properties
Globularity: 0.053936	Sterimol/B1: 3.10928	Sterimol/B2: 3.54331	Sterimol/B3: 3.72305
Sterimol/B4: 6.16399	Sterimol/L: 14.6557

Surface and Volume Properties
Accessible surface: 509.702	Positive charged surface: 265.694	Negative charged surface: 244.009	Volume: 266.625
Hydrophobic surface: 405.138	Hydrophilic surface: 104.564

Pharmacophoric Properties
Hydrogen bond donors: 1	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.