MMsINC Database Search


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MMsINC code: MMs01223614

Type: Neutral
Formula: C₁₄H₁₃NO₃S

SMILES:

S(=O)(=O)(NC(=O)c1ccccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9424 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -4.05188	SlogP: 2.11372	Reactive groups: 0

Topological Properties
Globularity: 0.1125	Sterimol/B1: 2.6831	Sterimol/B2: 2.69616	Sterimol/B3: 5.11391
Sterimol/B4: 6.78311	Sterimol/L: 14.7915

Surface and Volume Properties
Accessible surface: 486.699	Positive charged surface: 239.031	Negative charged surface: 247.668	Volume: 248
Hydrophobic surface: 391.552	Hydrophilic surface: 95.147

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

MMs01223615
ENAMINE-ZINC00088105