MMsINC Database Search


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MMsINC code: MMs02349060

Type: Neutral
Formula: C₉H₁₄N₂O₂S

SMILES:

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

InChI:

InChI=1/C9H14N2O2S/c1-8-2-4-9(5-3-8)14(12,13)11-7-6-10/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)=11.4571 kcal/mol

Physical Properties
Molecular Weight: 214.289 g/mol	logS: -1.38814	SlogP: 0.23202	Reactive groups: 0

Topological Properties
Globularity: 0.10921	Sterimol/B1: 2.68501	Sterimol/B2: 2.80828	Sterimol/B3: 4.30912
Sterimol/B4: 6.17889	Sterimol/L: 12.9564

Surface and Volume Properties
Accessible surface: 424.638	Positive charged surface: 262.406	Negative charged surface: 162.233	Volume: 199
Hydrophobic surface: 275.897	Hydrophilic surface: 148.741

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

MMs02349061
NCID-ZINC01725203