MMsINC Database Search


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MMsINC code: MMs02906989

Type: Neutral
Formula: C₁₄H₁₆N₂OS

SMILES:

S(CCOc1ccc(cc1)C)c1ncnc(c1)C

InChI:

InChI=1/C14H16N2OS/c1-11-3-5-13(6-4-11)17-7-8-18-14-9-12(2)15-10-16-14/h3-6,9-10H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0689 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -4.25243	SlogP: 3.26454	Reactive groups: 0

Topological Properties
Globularity: 0.00775097	Sterimol/B1: 2.3777	Sterimol/B2: 2.51225	Sterimol/B3: 3.15999
Sterimol/B4: 4.92585	Sterimol/L: 18.5147

Surface and Volume Properties
Accessible surface: 533.976	Positive charged surface: 341.363	Negative charged surface: 192.613	Volume: 259.5
Hydrophobic surface: 433.714	Hydrophilic surface: 100.262

Pharmacophoric Properties
Hydrogen bond donors: 0	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.