MMsINC Database Search


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MMsINC code: MMs02631764

Type: Neutral
Formula: C₁₁H₁₆N₂S

SMILES:

S=C(Nc1ccccc1)NC(C)(C)C

InChI:

InChI=1/C11H16N2S/c1-11(2,3)13-10(14)12-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.218 kcal/mol

Physical Properties
Molecular Weight: 208.329 g/mol	logS: -3.62646	SlogP: 2.7715	Reactive groups: 0

Topological Properties
Globularity: 0.0824973	Sterimol/B1: 2.47784	Sterimol/B2: 2.57321	Sterimol/B3: 4.02307
Sterimol/B4: 5.28474	Sterimol/L: 13.4136

Surface and Volume Properties
Accessible surface: 422.719	Positive charged surface: 260.335	Negative charged surface: 162.384	Volume: 213.5
Hydrophobic surface: 304.544	Hydrophilic surface: 118.175

Pharmacophoric Properties
Hydrogen bond donors: 2	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.