MMsINC Database Search


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MMsINC code: MMs02713315

Type: Neutral
Formula: C₁₄H₁₃NO₃S

SMILES:

S(=O)(=O)(NC(=O)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C14H13NO3S/c1-11-7-5-6-10-13(11)19(17,18)15-14(16)12-8-3-2-4-9-12/h2-10H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0084 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -3.73843	SlogP: 2.11372	Reactive groups: 0

Topological Properties
Globularity: 0.141976	Sterimol/B1: 2.17985	Sterimol/B2: 3.15445	Sterimol/B3: 5.33991
Sterimol/B4: 6.17269	Sterimol/L: 13.6191

Surface and Volume Properties
Accessible surface: 472.319	Positive charged surface: 227.897	Negative charged surface: 244.423	Volume: 248.125
Hydrophobic surface: 384.275	Hydrophilic surface: 88.044

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.