MMsINC Database Search


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MMsINC code: MMs02705194

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(C(C(=O)NCCc1ccc(OC)cc1)C)c1ccccc1

InChI:

InChI=1/C18H21NO2S/c1-14(22-17-6-4-3-5-7-17)18(20)19-13-12-15-8-10-16(21-2)11-9-15/h3-11,14H,12-13H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1632 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.78581	SlogP: 3.53467	Reactive groups: 0

Topological Properties
Globularity: 0.0546426	Sterimol/B1: 1.969	Sterimol/B2: 3.46887	Sterimol/B3: 3.63882
Sterimol/B4: 9.01341	Sterimol/L: 17.3992

Surface and Volume Properties
Accessible surface: 604.604	Positive charged surface: 376.752	Negative charged surface: 227.851	Volume: 316.75
Hydrophobic surface: 512.94	Hydrophilic surface: 91.664

Pharmacophoric Properties
Hydrogen bond donors: 1	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.