MMsINC Database Search


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MMsINC code: MMs02177693

Type: Neutral
Formula: C₉H₇NOS

SMILES:

S1CC(=O)N=C1c1ccccc1

InChI:

InChI=1/C9H7NOS/c11-8-6-12-9(10-8)7-4-2-1-3-5-7/h1-5H,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6146 kcal/mol

Physical Properties
Molecular Weight: 177.227 g/mol	logS: -3.36855	SlogP: 1.7066	Reactive groups: 0

Topological Properties
Globularity: 0.011072	Sterimol/B1: 2.38188	Sterimol/B2: 2.38322	Sterimol/B3: 3.61559
Sterimol/B4: 3.71815	Sterimol/L: 11.4575

Surface and Volume Properties
Accessible surface: 356.873	Positive charged surface: 178.68	Negative charged surface: 178.193	Volume: 163.75
Hydrophobic surface: 243.47	Hydrophilic surface: 113.403

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.