MMsINC Database Search


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MMsINC code: MMs00500914

Type: Neutral
Formula: C₁₇H₁₇NO₃S

SMILES:

S(CC(=O)NCCc1ccccc1)c1ccccc1C(O)=O

InChI:

InChI=1/C17H17NO3S/c19-16(18-11-10-13-6-2-1-3-7-13)12-22-15-9-5-4-8-14(15)17(20)21/h1-9H,10-12H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0357 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -4.37762	SlogP: 2.83577	Reactive groups: 0

Topological Properties
Globularity: 0.0293349	Sterimol/B1: 3.617	Sterimol/B2: 3.62095	Sterimol/B3: 4.32691
Sterimol/B4: 5.34947	Sterimol/L: 18.8234

Surface and Volume Properties
Accessible surface: 579.719	Positive charged surface: 336.952	Negative charged surface: 242.767	Volume: 298.5
Hydrophobic surface: 418.743	Hydrophilic surface: 160.976

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

MMs00500915
CHEMBLOCK-ZINC00129421