MMsINC Database Search


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MMsINC code: MMs03213049

Type: Neutral
Formula: C₉H₁₄N₂O₂S

SMILES:

S(=O)(=O)(NCCc1ccc(N)cc1)C

InChI:

InChI=1/C9H14N2O2S/c1-14(12,13)11-7-6-8-2-4-9(10)5-3-8/h2-5,11H,6-7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0798 kcal/mol

Physical Properties
Molecular Weight: 214.289 g/mol	logS: -0.94925	SlogP: 0.36047	Reactive groups: 0

Topological Properties
Globularity: 0.0959502	Sterimol/B1: 2.28259	Sterimol/B2: 2.51743	Sterimol/B3: 4.42308
Sterimol/B4: 4.98293	Sterimol/L: 13.735

Surface and Volume Properties
Accessible surface: 427.471	Positive charged surface: 256.117	Negative charged surface: 171.354	Volume: 197
Hydrophobic surface: 270.767	Hydrophilic surface: 156.704

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.