MMsINC Database Search


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MMsINC code: MMs00127376

Type: Neutral
Formula: C₁₄H₁₁NO₃S

SMILES:

S1(=O)(=O)N(Cc2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C14H11NO3S/c16-14-12-8-4-5-9-13(12)19(17,18)15(14)10-11-6-2-1-3-7-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7001 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -3.59437	SlogP: 2.2977	Reactive groups: 0

Topological Properties
Globularity: 0.127091	Sterimol/B1: 2.24542	Sterimol/B2: 3.63022	Sterimol/B3: 4.67292
Sterimol/B4: 5.27981	Sterimol/L: 13.3928

Surface and Volume Properties
Accessible surface: 458.477	Positive charged surface: 223.894	Negative charged surface: 234.584	Volume: 236.875
Hydrophobic surface: 361.303	Hydrophilic surface: 97.174

Pharmacophoric Properties
Hydrogen bond donors: 0	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.