MMsINC Database Search


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MMsINC code: MMs02259111

Type: Neutral
Formula: C₇H₈N₂OS

SMILES:

S=C(Nc1ccccc1)NO

InChI:

InChI=1/C7H8N2OS/c10-9-7(11)8-6-4-2-1-3-5-6/h1-5,10H,(H2,8,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5516 kcal/mol

Physical Properties
Molecular Weight: 168.22 g/mol	logS: -2.37264	SlogP: 1.3622	Reactive groups: 0

Topological Properties
Globularity: 0.0292158	Sterimol/B1: 2.54364	Sterimol/B2: 3.38548	Sterimol/B3: 3.47824
Sterimol/B4: 4.18549	Sterimol/L: 12.0089

Surface and Volume Properties
Accessible surface: 349.662	Positive charged surface: 186.466	Negative charged surface: 163.196	Volume: 152.375
Hydrophobic surface: 182.532	Hydrophilic surface: 167.13

Pharmacophoric Properties
Hydrogen bond donors: 3	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.