MMsINC Database Search


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MMsINC code: MMs03690001

Type: Neutral
Formula: C₁₀H₁₄N₂S

SMILES:

S(\N=C(/N(C)C)\c1ccccc1)C

InChI:

InChI=1/C10H14N2S/c1-12(2)10(11-13-3)9-7-5-4-6-8-9/h4-8H,1-3H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6914 kcal/mol

Physical Properties
Molecular Weight: 194.302 g/mol	logS: -2.62359	SlogP: 2.2728	Reactive groups: 0

Topological Properties
Globularity: 0.116069	Sterimol/B1: 2.45163	Sterimol/B2: 2.72767	Sterimol/B3: 3.16386
Sterimol/B4: 7.5311	Sterimol/L: 11.0061

Surface and Volume Properties
Accessible surface: 415.203	Positive charged surface: 292.594	Negative charged surface: 122.609	Volume: 200.5
Hydrophobic surface: 405.437	Hydrophilic surface: 9.766

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.