MMsINC Database Search


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MMsINC code: MMs00725151

Type: Neutral
Formula: C₁₄H₁₆N₂OS

SMILES:

S(CCOc1ccccc1CC)c1ncccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0435 kcal/mol

Physical Properties
Molecular Weight: 260.361 g/mol	logS: -4.43129	SlogP: 3.21007	Reactive groups: 0

Topological Properties
Globularity: 0.0214921	Sterimol/B1: 2.07068	Sterimol/B2: 2.53305	Sterimol/B3: 3.41799
Sterimol/B4: 7.329	Sterimol/L: 16.3077

Surface and Volume Properties
Accessible surface: 520.205	Positive charged surface: 347.94	Negative charged surface: 172.265	Volume: 259.125
Hydrophobic surface: 431.4	Hydrophilic surface: 88.805

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.