MMsINC Database Search


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MMsINC code: MMs02684031

Type: Neutral
Formula: C₉H₁₀N₂OS

SMILES:

S(CC)c1[nH]c2c(n1)cc(O)cc2

InChI:

InChI=1/C9H10N2OS/c1-2-13-9-10-7-4-3-6(12)5-8(7)11-9/h3-5,12H,2H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5354 kcal/mol

Physical Properties
Molecular Weight: 194.258 g/mol	logS: -3.39298	SlogP: 2.3805	Reactive groups: 0

Topological Properties
Globularity: 0.0149728	Sterimol/B1: 2.40503	Sterimol/B2: 2.43527	Sterimol/B3: 3.48348
Sterimol/B4: 4.35973	Sterimol/L: 12.9689

Surface and Volume Properties
Accessible surface: 392.277	Positive charged surface: 243.991	Negative charged surface: 148.287	Volume: 179
Hydrophobic surface: 230.287	Hydrophilic surface: 161.99

Pharmacophoric Properties
Hydrogen bond donors: 3	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.