MMsINC Database Search


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MMsINC code: MMs02656779

Type: Neutral
Formula: C₁₁H₁₀N₂S

SMILES:

S(C)c1nc(ccn1)-c1ccccc1

InChI:

InChI=1/C11H10N2S/c1-14-11-12-8-7-10(13-11)9-5-3-2-4-6-9/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3112 kcal/mol

Physical Properties
Molecular Weight: 202.281 g/mol	logS: -4.30606	SlogP: 2.8655	Reactive groups: 0

Topological Properties
Globularity: 0.0061761	Sterimol/B1: 2.37421	Sterimol/B2: 2.37618	Sterimol/B3: 3.3055
Sterimol/B4: 5.16973	Sterimol/L: 13.9279

Surface and Volume Properties
Accessible surface: 413.741	Positive charged surface: 228.487	Negative charged surface: 178.996	Volume: 198.125
Hydrophobic surface: 339.95	Hydrophilic surface: 73.791

Pharmacophoric Properties
Hydrogen bond donors: 0	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.