MMsINC Database Search


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MMsINC code: MMs02093066

Type: Neutral
Formula: C₁₃H₁₂N₂OS

SMILES:

S1C=Cn2c1nc(-c1ccc(cc1)C)c2CO

InChI:

InChI=1/C13H12N2OS/c1-9-2-4-10(5-3-9)12-11(8-16)15-6-7-17-13(15)14-12/h2-7,16H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3761 kcal/mol

Physical Properties
Molecular Weight: 244.318 g/mol	logS: -3.89174	SlogP: 3.15112	Reactive groups: 0

Topological Properties
Globularity: 0.0325785	Sterimol/B1: 2.88723	Sterimol/B2: 2.89037	Sterimol/B3: 4.51502
Sterimol/B4: 4.77296	Sterimol/L: 14.6652

Surface and Volume Properties
Accessible surface: 461.394	Positive charged surface: 244.901	Negative charged surface: 216.493	Volume: 230.375
Hydrophobic surface: 370.626	Hydrophilic surface: 90.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.