MMsINC Database Search


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MMsINC code: MMs00689844

Type: Neutral
Formula: C₂₁H₁₉NOS

SMILES:

S(C(C(=O)NCc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H19NOS/c23-21(22-16-17-10-4-1-5-11-17)20(18-12-6-2-7-13-18)24-19-14-8-3-9-15-19/h1-15,20H,16H2,(H,22,23)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8567 kcal/mol

Physical Properties
Molecular Weight: 333.455 g/mol	logS: -6.11465	SlogP: 5.1983	Reactive groups: 0

Topological Properties
Globularity: 0.115552	Sterimol/B1: 3.41022	Sterimol/B2: 3.81633	Sterimol/B3: 4.18818
Sterimol/B4: 9.63789	Sterimol/L: 15.2251

Surface and Volume Properties
Accessible surface: 609.016	Positive charged surface: 323.109	Negative charged surface: 285.907	Volume: 334.25
Hydrophobic surface: 554.387	Hydrophilic surface: 54.629

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

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Ions/Tautomers related molecules: no related molecules available.