MMsINC Database Search


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MMsINC code: MMs03110196

Type: Neutral
Formula: C₁₀H₁₂N₂OS

SMILES:

S(CC)c1[nH]c2cc(OC)ccc2n1

InChI:

InChI=1/C10H12N2OS/c1-3-14-10-11-8-5-4-7(13-2)6-9(8)12-10/h4-6H,3H2,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.499 kcal/mol

Physical Properties
Molecular Weight: 208.285 g/mol	logS: -3.80531	SlogP: 2.6835	Reactive groups: 0

Topological Properties
Globularity: 0.0129273	Sterimol/B1: 2.37479	Sterimol/B2: 2.37591	Sterimol/B3: 3.50084
Sterimol/B4: 4.35009	Sterimol/L: 15.2101

Surface and Volume Properties
Accessible surface: 426.385	Positive charged surface: 289.76	Negative charged surface: 136.624	Volume: 199.625
Hydrophobic surface: 302.459	Hydrophilic surface: 123.926

Pharmacophoric Properties
Hydrogen bond donors: 2	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.