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MMsINC code: MMs03039081

Type: Neutral
Formula: C₁₀H₁₄N₂O₄S

SMILES:

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

InChI:

InChI=1/C10H14N2O4S/c1-12(2)17(15,16)8-5-3-7(4-6-8)9(11)10(13)14/h3-6,9H,11H2,1-2H3,(H,13,14)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0787 kcal/mol

Physical Properties
Molecular Weight: 258.298 g/mol	logS: -0.9592	SlogP: 0.1168	Reactive groups: 0

Topological Properties
Globularity: 0.112102	Sterimol/B1: 1.99836	Sterimol/B2: 3.40544	Sterimol/B3: 4.20492
Sterimol/B4: 5.2244	Sterimol/L: 12.7986

Surface and Volume Properties
Accessible surface: 452.308	Positive charged surface: 291.186	Negative charged surface: 161.122	Volume: 223.5
Hydrophobic surface: 251.997	Hydrophilic surface: 200.311

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03039082
PUBCHEM-ZINC03676947