MMsINC Database Search


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MMsINC code: MMs00598682

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

S(Cc1ccccc1C)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C18H21NOS/c1-14-7-9-16(10-8-14)11-19-18(20)13-21-12-17-6-4-3-5-15(17)2/h3-10H,11-13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0541 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -5.23863	SlogP: 4.38584	Reactive groups: 0

Topological Properties
Globularity: 0.0311943	Sterimol/B1: 2.20374	Sterimol/B2: 4.18623	Sterimol/B3: 4.33861
Sterimol/B4: 4.62781	Sterimol/L: 20.1763

Surface and Volume Properties
Accessible surface: 607.298	Positive charged surface: 369.121	Negative charged surface: 238.176	Volume: 310.875
Hydrophobic surface: 522.843	Hydrophilic surface: 84.455

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

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Ions/Tautomers related molecules: no related molecules available.