MMsINC Database Search


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MMsINC code: MMs00983122

Type: Neutral
Formula: C₁₇H₁₇NO₃S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N1CCOCC1)cccc3C

InChI:

InChI=1/C17H17NO3S/c1-11-3-2-4-13-15(11)16-12(10-21-13)9-14(22-16)17(19)18-5-7-20-8-6-18/h2-4,9H,5-8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.456 kcal/mol

Physical Properties
Molecular Weight: 315.393 g/mol	logS: -4.56505	SlogP: 3.35472	Reactive groups: 0

Topological Properties
Globularity: 0.059589	Sterimol/B1: 2.18793	Sterimol/B2: 2.22592	Sterimol/B3: 4.51811
Sterimol/B4: 7.43477	Sterimol/L: 15.9226

Surface and Volume Properties
Accessible surface: 519.141	Positive charged surface: 356.366	Negative charged surface: 162.776	Volume: 286.125
Hydrophobic surface: 446.869	Hydrophilic surface: 72.272

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.