MMsINC Database Search


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MMsINC code: MMs00610882

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

s1cc(c2CCCCc12)C(=O)NC(CC)c1ccccc1

InChI:

InChI=1/C18H21NOS/c1-2-16(13-8-4-3-5-9-13)19-18(20)15-12-21-17-11-7-6-10-14(15)17/h3-5,8-9,12,16H,2,6-7,10-11H2,1H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6796 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -4.57045	SlogP: 4.60344	Reactive groups: 0

Topological Properties
Globularity: 0.0749347	Sterimol/B1: 2.19534	Sterimol/B2: 2.31032	Sterimol/B3: 4.88622
Sterimol/B4: 7.59615	Sterimol/L: 16.1395

Surface and Volume Properties
Accessible surface: 540.989	Positive charged surface: 331.658	Negative charged surface: 209.332	Volume: 299
Hydrophobic surface: 506.915	Hydrophilic surface: 34.074

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.