MMsINC Database Search


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MMsINC code: MMs00120111

Type: Neutral
Formula: C₁₁H₁₄N₂S

SMILES:

S(Cn1c2cc(C)c(cc2nc1)C)C

InChI:

InChI=1/C11H14N2S/c1-8-4-10-11(5-9(8)2)13(6-12-10)7-14-3/h4-6H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9461 kcal/mol

Physical Properties
Molecular Weight: 206.313 g/mol	logS: -3.34381	SlogP: 3.24004	Reactive groups: 0

Topological Properties
Globularity: 0.0390474	Sterimol/B1: 2.89795	Sterimol/B2: 2.94879	Sterimol/B3: 4.4024
Sterimol/B4: 4.50347	Sterimol/L: 13.0482

Surface and Volume Properties
Accessible surface: 431.693	Positive charged surface: 264.723	Negative charged surface: 166.971	Volume: 210.25
Hydrophobic surface: 360.094	Hydrophilic surface: 71.599

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.