MMsINC Database Search


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MMsINC code: MMs00561787

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S1CCCN=C1Nc1ccc(cc1C)C

InChI:

InChI=1/C12H16N2S/c1-9-4-5-11(10(2)8-9)14-12-13-6-3-7-15-12/h4-5,8H,3,6-7H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8513 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -3.71458	SlogP: 3.20824	Reactive groups: 0

Topological Properties
Globularity: 0.0559961	Sterimol/B1: 2.59702	Sterimol/B2: 2.93277	Sterimol/B3: 3.0751
Sterimol/B4: 6.17154	Sterimol/L: 13.4765

Surface and Volume Properties
Accessible surface: 440.19	Positive charged surface: 306.599	Negative charged surface: 133.591	Volume: 222.375
Hydrophobic surface: 383.269	Hydrophilic surface: 56.921

Pharmacophoric Properties
Hydrogen bond donors: 1	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.