MMsINC Database Search


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MMsINC code: MMs02902420

Type: Neutral
Formula: C₉H₁₄N₂O₂S

SMILES:

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

InChI:

InChI=1/C9H14N2O2S/c1-2-3-8-4-6-9(7-5-8)14(12,13)11-10/h4-7,11H,2-3,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0319 kcal/mol

Physical Properties
Molecular Weight: 214.289 g/mol	logS: -3.09578	SlogP: 0.79107	Reactive groups: 0

Topological Properties
Globularity: 0.0705392	Sterimol/B1: 3.10493	Sterimol/B2: 3.41969	Sterimol/B3: 3.67011
Sterimol/B4: 3.97539	Sterimol/L: 13.1789

Surface and Volume Properties
Accessible surface: 422.357	Positive charged surface: 252.357	Negative charged surface: 170	Volume: 196.625
Hydrophobic surface: 243.285	Hydrophilic surface: 179.072

Pharmacophoric Properties
Hydrogen bond donors: 2	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.