MMsINC Database Search


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MMsINC code: MMs00987460

Type: Neutral
Formula: C₁₉H₂₃NOS

SMILES:

s1cc(c2CCCCc12)C(=O)NC(Cc1ccccc1)CC

InChI:

InChI=1/C19H23NOS/c1-2-15(12-14-8-4-3-5-9-14)20-19(21)17-13-22-18-11-7-6-10-16(17)18/h3-5,8-9,13,15H,2,6-7,10-12H2,1H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9421 kcal/mol

Physical Properties
Molecular Weight: 313.465 g/mol	logS: -4.63192	SlogP: 4.37791	Reactive groups: 0

Topological Properties
Globularity: 0.135032	Sterimol/B1: 2.54057	Sterimol/B2: 3.90768	Sterimol/B3: 4.79505
Sterimol/B4: 9.15061	Sterimol/L: 14.0796

Surface and Volume Properties
Accessible surface: 561.435	Positive charged surface: 359.688	Negative charged surface: 201.747	Volume: 317.5
Hydrophobic surface: 528.617	Hydrophilic surface: 32.818

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.