MMsINC Database Search


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MMsINC code: MMs00983089

Type: Neutral
Formula: C₁₉H₂₁NO₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N1CCCCC1C)cccc3C

InChI:

InChI=1/C19H21NO2S/c1-12-6-5-8-15-17(12)18-14(11-22-15)10-16(23-18)19(21)20-9-4-3-7-13(20)2/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.271 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -5.35493	SlogP: 4.89692	Reactive groups: 0

Topological Properties
Globularity: 0.0495658	Sterimol/B1: 2.15807	Sterimol/B2: 2.27106	Sterimol/B3: 4.51389
Sterimol/B4: 7.34357	Sterimol/L: 15.9652

Surface and Volume Properties
Accessible surface: 548.935	Positive charged surface: 369.738	Negative charged surface: 179.197	Volume: 312.25
Hydrophobic surface: 485.669	Hydrophilic surface: 63.266

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.