MMsINC Database Search


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MMsINC code: MMs00987622

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

s1cc(c2CCCCCc12)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C18H21NOS/c1-13-7-9-14(10-8-13)11-19-18(20)16-12-21-17-6-4-2-3-5-15(16)17/h7-10,12H,2-6,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5981 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -5.03061	SlogP: 4.52176	Reactive groups: 0

Topological Properties
Globularity: 0.0455764	Sterimol/B1: 3.55674	Sterimol/B2: 3.71928	Sterimol/B3: 4.18611
Sterimol/B4: 4.40721	Sterimol/L: 17.8032

Surface and Volume Properties
Accessible surface: 563.79	Positive charged surface: 346.385	Negative charged surface: 217.406	Volume: 300.5
Hydrophobic surface: 523.948	Hydrophilic surface: 39.842

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.