MMsINC Database Search


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MMsINC code: MMs02138670

Type: Neutral
Formula: C₁₇H₂₁NS

SMILES:

S(Cc1c(C)c(C)c(C)c(C)c1C)c1ncccc1

InChI:

InChI=1/C17H21NS/c1-11-12(2)14(4)16(15(5)13(11)3)10-19-17-8-6-7-9-18-17/h6-9H,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6584 kcal/mol

Physical Properties
Molecular Weight: 271.428 g/mol	logS: -5.5969	SlogP: 5.1824	Reactive groups: 0

Topological Properties
Globularity: 0.0666499	Sterimol/B1: 3.67983	Sterimol/B2: 4.05736	Sterimol/B3: 4.74523
Sterimol/B4: 4.74843	Sterimol/L: 15.403

Surface and Volume Properties
Accessible surface: 520.845	Positive charged surface: 323.053	Negative charged surface: 197.792	Volume: 285.5
Hydrophobic surface: 484.514	Hydrophilic surface: 36.331

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.