MMsINC Database Search


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MMsINC code: MMs02034950

Type: Neutral
Formula: C₂₁H₁₅NO₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc2c(cc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C21H15NO4S/c23-20-16-8-4-5-9-17(16)21(24)19-12-15(10-11-18(19)20)27(25,26)22-13-14-6-2-1-3-7-14/h1-12,22H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7353 kcal/mol

Physical Properties
Molecular Weight: 377.42 g/mol	logS: -5.49088	SlogP: 3.2069	Reactive groups: 0

Topological Properties
Globularity: 0.0918319	Sterimol/B1: 2.95307	Sterimol/B2: 3.38908	Sterimol/B3: 5.65871
Sterimol/B4: 6.92049	Sterimol/L: 17.847

Surface and Volume Properties
Accessible surface: 600.864	Positive charged surface: 292.631	Negative charged surface: 308.233	Volume: 334.625
Hydrophobic surface: 448.325	Hydrophilic surface: 152.539

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.