MMsINC Database Search


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MMsINC code: MMs01032008

Type: Neutral
Formula: C₂₀H₁₇NO₂S

SMILES:

s1c-2c(cc1C(=O)N(Cc1ccccc1)C)COc1c-2cccc1

InChI:

InChI=1/C20H17NO2S/c1-21(12-14-7-3-2-4-8-14)20(22)18-11-15-13-23-17-10-6-5-9-16(17)19(15)24-18/h2-11H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.642 kcal/mol

Physical Properties
Molecular Weight: 335.427 g/mol	logS: -5.56755	SlogP: 5.1125	Reactive groups: 0

Topological Properties
Globularity: 0.0617943	Sterimol/B1: 2.74528	Sterimol/B2: 3.16467	Sterimol/B3: 4.70667
Sterimol/B4: 6.60654	Sterimol/L: 17.1043

Surface and Volume Properties
Accessible surface: 572.995	Positive charged surface: 344.821	Negative charged surface: 228.174	Volume: 318.5
Hydrophobic surface: 514.213	Hydrophilic surface: 58.782

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.