MMsINC Database Search


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MMsINC code: MMs01033062

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

s1cc(c2CCCCc12)C(=O)NCC(C)c1ccccc1

InChI:

InChI=1/C18H21NOS/c1-13(14-7-3-2-4-8-14)11-19-18(20)16-12-21-17-10-6-5-9-15(16)17/h2-4,7-8,12-13H,5-6,9-11H2,1H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0892 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -4.30471	SlogP: 4.16034	Reactive groups: 0

Topological Properties
Globularity: 0.0470939	Sterimol/B1: 2.36995	Sterimol/B2: 3.08962	Sterimol/B3: 4.77091
Sterimol/B4: 5.96084	Sterimol/L: 17.3749

Surface and Volume Properties
Accessible surface: 557.36	Positive charged surface: 341.515	Negative charged surface: 215.846	Volume: 302.75
Hydrophobic surface: 507.321	Hydrophilic surface: 50.039

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.