MMsINC Database Search


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MMsINC code: MMs00987639

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

s1cc(c2CCCCCc12)C(=O)NCCc1ccccc1

InChI:

InChI=1/C18H21NOS/c20-18(19-12-11-14-7-3-1-4-8-14)16-13-21-17-10-6-2-5-9-15(16)17/h1,3-4,7-8,13H,2,5-6,9-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5768 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -4.61816	SlogP: 3.98941	Reactive groups: 0

Topological Properties
Globularity: 0.0467319	Sterimol/B1: 2.90911	Sterimol/B2: 3.61279	Sterimol/B3: 3.68122
Sterimol/B4: 6.16369	Sterimol/L: 17.558

Surface and Volume Properties
Accessible surface: 564.026	Positive charged surface: 343.749	Negative charged surface: 220.277	Volume: 302.5
Hydrophobic surface: 528.13	Hydrophilic surface: 35.896

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.