MMsINC Database Search


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MMsINC code: MMs02985747

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S\1c2c(N(CC(=O)NCCCC)C(=O)/C/1=C/c1ccccc1)cccc2

InChI:

InChI=1/C21H22N2O2S/c1-2-3-13-22-20(24)15-23-17-11-7-8-12-18(17)26-19(21(23)25)14-16-9-5-4-6-10-16/h4-12,14H,2-3,13,15H2,1H3,(H,22,24)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.225 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.61155	SlogP: 4.0827	Reactive groups: 0

Topological Properties
Globularity: 0.0595811	Sterimol/B1: 2.97494	Sterimol/B2: 3.88555	Sterimol/B3: 6.85261
Sterimol/B4: 7.5306	Sterimol/L: 15.8254

Surface and Volume Properties
Accessible surface: 631.474	Positive charged surface: 383.994	Negative charged surface: 247.48	Volume: 356.5
Hydrophobic surface: 519.399	Hydrophilic surface: 112.075

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.