MMsINC Database Search


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MMsINC code: MMs02290715

Type: Neutral
Formula: C₁₂H₁₀N₂OS

SMILES:

S(C)c1nc2-c3c(OCc2cn1)cccc3

InChI:

InChI=1/C12H10N2OS/c1-16-12-13-6-8-7-15-10-5-3-2-4-9(10)11(8)14-12/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2951 kcal/mol

Physical Properties
Molecular Weight: 230.291 g/mol	logS: -4.47884	SlogP: 3.0243	Reactive groups: 0

Topological Properties
Globularity: 0.0166691	Sterimol/B1: 2.32855	Sterimol/B2: 2.8235	Sterimol/B3: 3.45261
Sterimol/B4: 5.67534	Sterimol/L: 14.0137

Surface and Volume Properties
Accessible surface: 431.129	Positive charged surface: 259.097	Negative charged surface: 166.93	Volume: 211.875
Hydrophobic surface: 332.15	Hydrophilic surface: 98.979

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.