MMsINC Database Search


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MMsINC code: MMs03885039

Type: Neutral
Formula: C₁₂H₁₃NS

SMILES:

Sc1cc2c(cc1)cccc2N(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4736 kcal/mol

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

Topological Properties
Globularity: 0.119849	Sterimol/B1: 2.39436	Sterimol/B2: 4.26698	Sterimol/B3: 4.7284
Sterimol/B4: 5.89873	Sterimol/L: 10.6145

Surface and Volume Properties
Accessible surface: 413.837	Positive charged surface: 262.492	Negative charged surface: 141.963	Volume: 206.125
Hydrophobic surface: 361.063	Hydrophilic surface: 52.774

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.