MMsINC Database Search


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MMsINC code: MMs02145423

Type: Neutral
Formula: C₁₃H₁₆N₂S

SMILES:

S1\C(\NC(C)(C)C1=C)=N\c1cc(ccc1)C

InChI:

InChI=1/C13H16N2S/c1-9-6-5-7-11(8-9)14-12-15-13(3,4)10(2)16-12/h5-8H,2H2,1,3-4H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2048 kcal/mol

Physical Properties
Molecular Weight: 232.351 g/mol	logS: -3.97283	SlogP: 3.61122	Reactive groups: 0

Topological Properties
Globularity: 0.0842775	Sterimol/B1: 3.07687	Sterimol/B2: 3.42539	Sterimol/B3: 4.04136
Sterimol/B4: 5.04475	Sterimol/L: 14.0742

Surface and Volume Properties
Accessible surface: 463.269	Positive charged surface: 251.594	Negative charged surface: 211.675	Volume: 237.5
Hydrophobic surface: 332.924	Hydrophilic surface: 130.345

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.