MMsINC Database Search


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MMsINC code: MMs03391294

Type: Neutral
Formula: C₁₂H₁₆N₂OS

SMILES:

S(C(C)C)c1[nH]c2cc(OCC)ccc2n1

InChI:

InChI=1/C12H16N2OS/c1-4-15-9-5-6-10-11(7-9)14-12(13-10)16-8(2)3/h5-8H,4H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5232 kcal/mol

Physical Properties
Molecular Weight: 236.339 g/mol	logS: -4.45973	SlogP: 3.4621	Reactive groups: 0

Topological Properties
Globularity: 0.0243317	Sterimol/B1: 2.86493	Sterimol/B2: 3.20839	Sterimol/B3: 3.7965
Sterimol/B4: 4.08305	Sterimol/L: 16.3062

Surface and Volume Properties
Accessible surface: 478.471	Positive charged surface: 312.465	Negative charged surface: 166.006	Volume: 233.25
Hydrophobic surface: 328.862	Hydrophilic surface: 149.609

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.