MMsINC Database Search


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MMsINC code: MMs02946661

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

S(CC(=O)NCCCc1ccccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1297 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -5.08391	SlogP: 3.83609	Reactive groups: 0

Topological Properties
Globularity: 0.0253821	Sterimol/B1: 2.4201	Sterimol/B2: 3.61607	Sterimol/B3: 3.61925
Sterimol/B4: 6.0142	Sterimol/L: 20.3043

Surface and Volume Properties
Accessible surface: 605.623	Positive charged surface: 359.622	Negative charged surface: 246	Volume: 308
Hydrophobic surface: 520.932	Hydrophilic surface: 84.691

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.