MMsINC Database Search


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MMsINC code: MMs02544384

Type: Neutral
Formula: C₉H₇NOS

SMILES:

S=C=NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C9H7NOS/c1-7-2-4-8(5-3-7)9(11)10-6-12/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8438 kcal/mol

Physical Properties
Molecular Weight: 177.227 g/mol	logS: -3.37374	SlogP: 2.23802	Reactive groups: 1

Topological Properties
Globularity: 0.0108997	Sterimol/B1: 2.33457	Sterimol/B2: 2.51218	Sterimol/B3: 3.43289
Sterimol/B4: 4.05339	Sterimol/L: 13.5994

Surface and Volume Properties
Accessible surface: 375.457	Positive charged surface: 168.641	Negative charged surface: 206.816	Volume: 166.5
Hydrophobic surface: 222.405	Hydrophilic surface: 153.052

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.