MMsINC Database Search


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MMsINC code: MMs03885035

Type: Neutral
Formula: C₁₂H₁₃NS

SMILES:

Sc1cc2cc(N(C)C)ccc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7955 kcal/mol

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

Topological Properties
Globularity: 0.019339	Sterimol/B1: 2.53001	Sterimol/B2: 2.6486	Sterimol/B3: 3.88451
Sterimol/B4: 4.67704	Sterimol/L: 13.051

Surface and Volume Properties
Accessible surface: 412.42	Positive charged surface: 258.77	Negative charged surface: 143.293	Volume: 207.875
Hydrophobic surface: 359.799	Hydrophilic surface: 52.621

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.