MMsINC Database Search


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MMsINC code: MMs00847234

Type: Neutral
Formula: C₁₇H₁₇NO₃S

SMILES:

S(c1ccc(cc1NC(=O)CC)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C17H17NO3S/c1-3-16(19)18-14-10-12(17(20)21)6-9-15(14)22-13-7-4-11(2)5-8-13/h4-10H,3H2,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3406 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -5.08468	SlogP: 4.19292	Reactive groups: 0

Topological Properties
Globularity: 0.052551	Sterimol/B1: 2.55692	Sterimol/B2: 3.19132	Sterimol/B3: 4.15665
Sterimol/B4: 9.11686	Sterimol/L: 16.4205

Surface and Volume Properties
Accessible surface: 570.178	Positive charged surface: 337.671	Negative charged surface: 232.507	Volume: 298
Hydrophobic surface: 388.853	Hydrophilic surface: 181.325

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00847235
CHEMDIV-ZINC00259941