MMsINC Database Search


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MMsINC code: MMs01075052

Type: Neutral
Formula: C₈H₉NOS

SMILES:

S=C(O)Cc1ccc(N)cc1

InChI:

InChI=1/C8H9NOS/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3478 kcal/mol

Physical Properties
Molecular Weight: 167.232 g/mol	logS: -2.38991	SlogP: 1.69667	Reactive groups: 0

Topological Properties
Globularity: 0.0916552	Sterimol/B1: 2.42413	Sterimol/B2: 2.5057	Sterimol/B3: 4.57902
Sterimol/B4: 4.82262	Sterimol/L: 11.4017

Surface and Volume Properties
Accessible surface: 349.188	Positive charged surface: 207.52	Negative charged surface: 141.669	Volume: 156.875
Hydrophobic surface: 175.784	Hydrophilic surface: 173.404

Pharmacophoric Properties
Hydrogen bond donors: 2	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.