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MMsINC code: MMs01844310

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(CCN1CCCC1)CCOc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C18H23NO3S/c1-14-12-18(20)22-17-13-15(4-5-16(14)17)21-9-11-23-10-8-19-6-2-3-7-19/h4-5,12-13H,2-3,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9745 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -4.59393	SlogP: 3.2167	Reactive groups: 0

Topological Properties
Globularity: 0.0142319	Sterimol/B1: 2.07701	Sterimol/B2: 2.87806	Sterimol/B3: 3.46096
Sterimol/B4: 6.37336	Sterimol/L: 21.0277

Surface and Volume Properties
Accessible surface: 629.448	Positive charged surface: 429.552	Negative charged surface: 199.895	Volume: 325.375
Hydrophobic surface: 521.666	Hydrophilic surface: 107.782

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

MMs01844311
IBS-ZINC02364757