MMsINC Database Search


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MMsINC code: MMs00694681

Type: Neutral
Formula: C₉H₇NOS

SMILES:

S(CC(=O)c1ccccc1)C#N

InChI:

InChI=1/C9H7NOS/c10-7-12-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2944 kcal/mol

Physical Properties
Molecular Weight: 177.227 g/mol	logS: -3.115	SlogP: 2.08358	Reactive groups: 0

Topological Properties
Globularity: 0.0110575	Sterimol/B1: 2.37355	Sterimol/B2: 2.37654	Sterimol/B3: 3.3935
Sterimol/B4: 4.60253	Sterimol/L: 13.0699

Surface and Volume Properties
Accessible surface: 374.885	Positive charged surface: 172.635	Negative charged surface: 202.25	Volume: 169.125
Hydrophobic surface: 215.496	Hydrophilic surface: 159.389

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.