MMsINC Database Search


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MMsINC code: MMs03346595

Type: Neutral
Formula: C₇H₁₀N₂OS

SMILES:

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

InChI:

InChI=1/C7H10N2OS/c1-6-2-4-7(5-3-6)11(10)9-8/h2-5,9H,8H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2132 kcal/mol

Physical Properties
Molecular Weight: 170.236 g/mol	logS: -2.21482	SlogP: 0.48092	Reactive groups: 0

Topological Properties
Globularity: 0.0377	Sterimol/B1: 2.41662	Sterimol/B2: 3.04856	Sterimol/B3: 3.35462
Sterimol/B4: 4.6429	Sterimol/L: 11.9962

Surface and Volume Properties
Accessible surface: 360.494	Positive charged surface: 213.898	Negative charged surface: 146.596	Volume: 155.375
Hydrophobic surface: 217.248	Hydrophilic surface: 143.246

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.