MMsINC Database Search


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MMsINC code: MMs01434947

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S\1CCCN/C/1=N\c1cc(cc(c1)C)C

InChI:

InChI=1/C12H16N2S/c1-9-6-10(2)8-11(7-9)14-12-13-4-3-5-15-12/h6-8H,3-5H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.353 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -4.02803	SlogP: 3.01744	Reactive groups: 0

Topological Properties
Globularity: 0.055559	Sterimol/B1: 1.969	Sterimol/B2: 2.76296	Sterimol/B3: 3.24749
Sterimol/B4: 7.19506	Sterimol/L: 13.3599

Surface and Volume Properties
Accessible surface: 442.78	Positive charged surface: 286.417	Negative charged surface: 156.363	Volume: 225
Hydrophobic surface: 358.841	Hydrophilic surface: 83.939

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.