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MMsINC code: MMs00907001

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S

SMILES:

S1CC(=O)N(c2cc(ccc12)C(=O)NCCC=1CCCCC=1)CC=C

InChI:

InChI=1/C20H24N2O2S/c1-2-12-22-17-13-16(8-9-18(17)25-14-19(22)23)20(24)21-11-10-15-6-4-3-5-7-15/h2,6,8-9,13H,1,3-5,7,10-12,14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6772 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -5.26093	SlogP: 3.9316	Reactive groups: 0

Topological Properties
Globularity: 0.0377111	Sterimol/B1: 2.15765	Sterimol/B2: 3.23205	Sterimol/B3: 3.81148
Sterimol/B4: 8.61594	Sterimol/L: 18.8401

Surface and Volume Properties
Accessible surface: 634.803	Positive charged surface: 412.171	Negative charged surface: 222.632	Volume: 349.75
Hydrophobic surface: 457.784	Hydrophilic surface: 177.019

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.