MMsINC Database Search


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MMsINC code: MMs03370955

Type: Neutral
Formula: C₁₅H₁₇NS

SMILES:

SCCc1ccccc1-c1ccc(cc1)CN

InChI:

InChI=1/C15H17NS/c16-11-12-5-7-14(8-6-12)15-4-2-1-3-13(15)9-10-17/h1-8,17H,9-11,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.829 kcal/mol

Physical Properties
Molecular Weight: 243.374 g/mol	logS: -4.49967	SlogP: 3.55097	Reactive groups: 1

Topological Properties
Globularity: 0.10997	Sterimol/B1: 3.41922	Sterimol/B2: 3.50438	Sterimol/B3: 3.58818
Sterimol/B4: 7.54861	Sterimol/L: 13.9542

Surface and Volume Properties
Accessible surface: 486.185	Positive charged surface: 301.879	Negative charged surface: 181.781	Volume: 252.375
Hydrophobic surface: 358.42	Hydrophilic surface: 127.765

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

MMs03370956
PUBCHEM-ZINC05751619