MMsINC Database Search


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MMsINC code: MMs00453624

Type: Tautomer
Formula: C₁₆H₁₃NO₃S

SMILES:

S(=O)(C=1C(=O)N(c2c(cccc2)C=1O)C)c1ccccc1

InChI:

InChI=1/C16H13NO3S/c1-17-13-10-6-5-9-12(13)14(18)15(16(17)19)21(20)11-7-3-2-4-8-11/h2-10,18H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6004 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -3.93334	SlogP: 2.6974	Reactive groups: 0

Topological Properties
Globularity: 0.119944	Sterimol/B1: 1.969	Sterimol/B2: 3.67529	Sterimol/B3: 4.5196
Sterimol/B4: 7.23557	Sterimol/L: 13.7361

Surface and Volume Properties
Accessible surface: 488.886	Positive charged surface: 291.143	Negative charged surface: 197.743	Volume: 267.625
Hydrophobic surface: 399.984	Hydrophilic surface: 88.902

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

search links for this molecule:

Parent related molecule:

MMs00453623
AURORAFEINCHEMIE-ZINC02507024