MMsINC Database Search


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MMsINC code: MMs00599278

Type: Neutral
Formula: C₁₇H₂₁NS

SMILES:

S(CCc1ncccc1)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C17H21NS/c1-3-14(2)15-7-9-17(10-8-15)19-13-11-16-6-4-5-12-18-16/h4-10,12,14H,3,11,13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1577 kcal/mol

Physical Properties
Molecular Weight: 271.428 g/mol	logS: -5.15001	SlogP: 4.92987	Reactive groups: 0

Topological Properties
Globularity: 0.0522633	Sterimol/B1: 2.36917	Sterimol/B2: 2.94594	Sterimol/B3: 4.9097
Sterimol/B4: 6.48765	Sterimol/L: 16.7838

Surface and Volume Properties
Accessible surface: 557.476	Positive charged surface: 354.205	Negative charged surface: 203.271	Volume: 290.25
Hydrophobic surface: 473.212	Hydrophilic surface: 84.264

Pharmacophoric Properties
Hydrogen bond donors: 0	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.