MMsINC Database Search


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MMsINC code: MMs00633092

Type: Neutral
Formula: C₁₉H₂₃NOS

SMILES:

S(CC)c1ccccc1C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C19H23NOS/c1-3-22-18-12-8-7-11-17(18)19(21)20-15(2)13-14-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6003 kcal/mol

Physical Properties
Molecular Weight: 313.465 g/mol	logS: -5.23797	SlogP: 4.54967	Reactive groups: 0

Topological Properties
Globularity: 0.0790349	Sterimol/B1: 2.33799	Sterimol/B2: 2.6726	Sterimol/B3: 5.89357
Sterimol/B4: 7.44826	Sterimol/L: 18.2226

Surface and Volume Properties
Accessible surface: 604.179	Positive charged surface: 370.868	Negative charged surface: 233.311	Volume: 325.375
Hydrophobic surface: 516.855	Hydrophilic surface: 87.324

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.