MMsINC Database Search


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MMsINC code: MMs02331130

Type: Neutral
Formula: C₁₆H₁₅NO₃S

SMILES:

S(=O)(=O)(C)c1cc-2c(Cc3cc(NC(=O)C)ccc-23)cc1

InChI:

InChI=1/C16H15NO3S/c1-10(18)17-13-4-6-15-12(8-13)7-11-3-5-14(9-16(11)15)21(2,19)20/h3-6,8-9H,7H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4763 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -4.63228	SlogP: 2.61967	Reactive groups: 0

Topological Properties
Globularity: 0.0286248	Sterimol/B1: 3.03796	Sterimol/B2: 3.15056	Sterimol/B3: 3.39628
Sterimol/B4: 5.43605	Sterimol/L: 16.4266

Surface and Volume Properties
Accessible surface: 520.047	Positive charged surface: 283.81	Negative charged surface: 226.044	Volume: 275.25
Hydrophobic surface: 402.799	Hydrophilic surface: 117.248

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.