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MMsINC code: MMs01822897

Type: Neutral
Formula: C₁₇H₂₁NO₂S

SMILES:

S(CC(O)=O)c1c2cc(ccc2nc(C)c1CCCC)C

InChI:

InChI=1/C17H21NO2S/c1-4-5-6-13-12(3)18-15-8-7-11(2)9-14(15)17(13)21-10-16(19)20/h7-9H,4-6,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9039 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -5.4841	SlogP: 4.37091	Reactive groups: 0

Topological Properties
Globularity: 0.126933	Sterimol/B1: 2.38051	Sterimol/B2: 5.21609	Sterimol/B3: 5.37964
Sterimol/B4: 7.14239	Sterimol/L: 15.1576

Surface and Volume Properties
Accessible surface: 556.959	Positive charged surface: 348.846	Negative charged surface: 204.582	Volume: 302.125
Hydrophobic surface: 398.451	Hydrophilic surface: 158.508

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01822898
IBS-ZINC02280858