MMsINC Database Search


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MMsINC code: MMs03244381

Type: Neutral
Formula: C₁₁H₈N₂OS

SMILES:

S(Cc1c2c(nccc2)c(O)cc1)C#N

InChI:

InChI=1/C11H8N2OS/c12-7-15-6-8-3-4-10(14)11-9(8)2-1-5-13-11/h1-5,14H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7148 kcal/mol

Physical Properties
Molecular Weight: 216.264 g/mol	logS: -3.01024	SlogP: 2.92108	Reactive groups: 0

Topological Properties
Globularity: 0.0426911	Sterimol/B1: 2.36578	Sterimol/B2: 2.53705	Sterimol/B3: 3.52231
Sterimol/B4: 7.48503	Sterimol/L: 12.7024

Surface and Volume Properties
Accessible surface: 411.633	Positive charged surface: 226.933	Negative charged surface: 179.978	Volume: 198.75
Hydrophobic surface: 217.62	Hydrophilic surface: 194.013

Pharmacophoric Properties
Hydrogen bond donors: 1	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.