MMsINC Database Search


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MMsINC code: MMs01495413

Type: Neutral
Formula: C₁₁H₁₄N₂OS

SMILES:

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

InChI:

InChI=1/C11H14N2OS/c1-3-6-15-11-12-9-5-4-8(14-2)7-10(9)13-11/h4-5,7H,3,6H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4478 kcal/mol

Physical Properties
Molecular Weight: 222.312 g/mol	logS: -4.00708	SlogP: 3.0736	Reactive groups: 0

Topological Properties
Globularity: 0.0131905	Sterimol/B1: 2.37487	Sterimol/B2: 2.37581	Sterimol/B3: 2.70552
Sterimol/B4: 5.27026	Sterimol/L: 16.5195

Surface and Volume Properties
Accessible surface: 458.073	Positive charged surface: 314.434	Negative charged surface: 143.639	Volume: 217.125
Hydrophobic surface: 336.748	Hydrophilic surface: 121.325

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.