MMsINC Database Search


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MMsINC code: MMs00983174

Type: Neutral
Formula: C₁₉H₁₇NO₃S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCc1oc(cc1)C)cccc3C

InChI:

InChI=1/C19H17NO3S/c1-11-4-3-5-15-17(11)18-13(10-22-15)8-16(24-18)19(21)20-9-14-7-6-12(2)23-14/h3-8H,9-10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4533 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -6.21242	SlogP: 4.98014	Reactive groups: 0

Topological Properties
Globularity: 0.0317401	Sterimol/B1: 2.62468	Sterimol/B2: 3.25297	Sterimol/B3: 3.96141
Sterimol/B4: 7.64958	Sterimol/L: 17.5203

Surface and Volume Properties
Accessible surface: 599.835	Positive charged surface: 344.034	Negative charged surface: 255.801	Volume: 316.125
Hydrophobic surface: 510.511	Hydrophilic surface: 89.324

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.