MMsINC Database Search


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MMsINC code: MMs02857880

Type: Neutral
Formula: C₇H₁₀N₂OS

SMILES:

S(=O)(=[NH])(C)c1ccccc1N

InChI:

InChI=1/C7H10N2OS/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5,9H,8H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4834 kcal/mol

Physical Properties
Molecular Weight: 170.236 g/mol	logS: -1.37586	SlogP: 0.7398	Reactive groups: 0

Topological Properties
Globularity: 0.129997	Sterimol/B1: 2.05279	Sterimol/B2: 4.14503	Sterimol/B3: 4.22249
Sterimol/B4: 4.36211	Sterimol/L: 10.3945

Surface and Volume Properties
Accessible surface: 341.29	Positive charged surface: 191.268	Negative charged surface: 150.021	Volume: 154.75
Hydrophobic surface: 225.867	Hydrophilic surface: 115.423

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.