MMsINC Database Search


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MMsINC code: MMs02675379

Type: Neutral
Formula: C₁₃H₁₃NS

SMILES:

S(c1cc(ccc1)C)c1ccc(N)cc1

InChI:

InChI=1/C13H13NS/c1-10-3-2-4-13(9-10)15-12-7-5-11(14)6-8-12/h2-9H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4985 kcal/mol

Physical Properties
Molecular Weight: 215.32 g/mol	logS: -4.42494	SlogP: 3.72842	Reactive groups: 0

Topological Properties
Globularity: 0.0800349	Sterimol/B1: 3.5682	Sterimol/B2: 3.68954	Sterimol/B3: 4.01253
Sterimol/B4: 4.35136	Sterimol/L: 14.1147

Surface and Volume Properties
Accessible surface: 442.177	Positive charged surface: 250.619	Negative charged surface: 191.558	Volume: 217.625
Hydrophobic surface: 346.363	Hydrophilic surface: 95.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.