MMsINC Database Search


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MMsINC code: MMs02902421

Type: Neutral
Formula: C₁₀H₁₆N₂O₂S

SMILES:

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

InChI:

InChI=1/C10H16N2O2S/c1-8(2)7-9-3-5-10(6-4-9)15(13,14)12-11/h3-6,8,12H,7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2793 kcal/mol

Physical Properties
Molecular Weight: 228.316 g/mol	logS: -3.611	SlogP: 1.03707	Reactive groups: 0

Topological Properties
Globularity: 0.0875785	Sterimol/B1: 2.24894	Sterimol/B2: 2.84597	Sterimol/B3: 4.10391
Sterimol/B4: 5.07604	Sterimol/L: 13.2203

Surface and Volume Properties
Accessible surface: 435.718	Positive charged surface: 262.623	Negative charged surface: 173.095	Volume: 213.375
Hydrophobic surface: 239.812	Hydrophilic surface: 195.906

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.