MMsINC Database Search


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MMsINC code: MMs03885040

Type: Neutral
Formula: C₁₂H₁₃NS

SMILES:

Sc1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C12H13NS/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)14/h3-8,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.945 kcal/mol

Physical Properties
Molecular Weight: 203.309 g/mol	logS: -4.20815	SlogP: 3.1945	Reactive groups: 0

Topological Properties
Globularity: 0.111099	Sterimol/B1: 2.35947	Sterimol/B2: 4.47456	Sterimol/B3: 4.77826
Sterimol/B4: 5.30061	Sterimol/L: 11.6237

Surface and Volume Properties
Accessible surface: 409.524	Positive charged surface: 263.514	Negative charged surface: 136.628	Volume: 207.625
Hydrophobic surface: 364.028	Hydrophilic surface: 45.496

Pharmacophoric Properties
Hydrogen bond donors: 0	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.