MMsINC Database Search


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MMsINC code: MMs00766395

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S1C(CN=C1NC(C)c1ccccc1)C

InChI:

InChI=1/C12H16N2S/c1-9-8-13-12(15-9)14-10(2)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,13,14)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0255 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -3.47688	SlogP: 2.924	Reactive groups: 0

Topological Properties
Globularity: 0.10403	Sterimol/B1: 2.29127	Sterimol/B2: 3.26361	Sterimol/B3: 3.88128
Sterimol/B4: 5.49853	Sterimol/L: 14.274

Surface and Volume Properties
Accessible surface: 451.003	Positive charged surface: 286.369	Negative charged surface: 164.634	Volume: 226.5
Hydrophobic surface: 346.975	Hydrophilic surface: 104.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.