MMsINC Database Search


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MMsINC code: MMs00136379

Type: Neutral
Formula: C₁₄H₁₃NO₄S

SMILES:

S(=O)(=O)(NCC(O)=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C14H13NO4S/c16-14(17)10-15-20(18,19)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8414 kcal/mol

Physical Properties
Molecular Weight: 291.327 g/mol	logS: -3.64508	SlogP: 1.7165	Reactive groups: 0

Topological Properties
Globularity: 0.0815604	Sterimol/B1: 2.77342	Sterimol/B2: 3.42473	Sterimol/B3: 4.7127
Sterimol/B4: 5.28669	Sterimol/L: 15.4713

Surface and Volume Properties
Accessible surface: 501.888	Positive charged surface: 231.837	Negative charged surface: 258.979	Volume: 254.375
Hydrophobic surface: 313.373	Hydrophilic surface: 188.515

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00136380
ASINEX-ZINC00470145