MMsINC Database Search


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MMsINC code: MMs00101846

Type: Neutral
Formula: C₁₁H₁₂N₂OS

SMILES:

S(C)c1nc(c2cc(OC)ccc2n1)C

InChI:

InChI=1/C11H12N2OS/c1-7-9-6-8(14-2)4-5-10(9)13-11(12-7)15-3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2316 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -4.12133	SlogP: 2.66872	Reactive groups: 0

Topological Properties
Globularity: 0.0203855	Sterimol/B1: 2.11656	Sterimol/B2: 2.37714	Sterimol/B3: 2.51214
Sterimol/B4: 7.40201	Sterimol/L: 13.8687

Surface and Volume Properties
Accessible surface: 432.947	Positive charged surface: 268.804	Negative charged surface: 158.832	Volume: 207.75
Hydrophobic surface: 344.658	Hydrophilic surface: 88.289

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.