MMsINC Database Search


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MMsINC code: MMs02143241

Type: Neutral
Formula: C₁₆H₁₃NO₄S

SMILES:

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

InChI:

InChI=1/C16H13NO4S/c1-11-6-8-12(9-7-11)14(18)10-17-16(19)13-4-2-3-5-15(13)22(17,20)21/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5679 kcal/mol

Physical Properties
Molecular Weight: 315.349 g/mol	logS: -4.39964	SlogP: 2.02242	Reactive groups: 0

Topological Properties
Globularity: 0.0547049	Sterimol/B1: 3.4265	Sterimol/B2: 3.43251	Sterimol/B3: 3.75654
Sterimol/B4: 4.68924	Sterimol/L: 17.2173

Surface and Volume Properties
Accessible surface: 525.833	Positive charged surface: 252.793	Negative charged surface: 273.04	Volume: 275.125
Hydrophobic surface: 399.934	Hydrophilic surface: 125.899

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.