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MMsINC code: MMs03209981

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S(O)(=O)(=O)c1c2c(ccc1)c(NCCNC(=O)C)ccc2

InChI:

InChI=1/C14H16N2O4S/c1-10(17)15-8-9-16-13-6-2-5-12-11(13)4-3-7-14(12)21(18,19)20/h2-7,16H,8-9H2,1H3,(H,15,17)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3008 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -3.28922	SlogP: 1.0688	Reactive groups: 0

Topological Properties
Globularity: 0.0123277	Sterimol/B1: 2.48245	Sterimol/B2: 3.30723	Sterimol/B3: 4.76123
Sterimol/B4: 5.20037	Sterimol/L: 18.0968

Surface and Volume Properties
Accessible surface: 532.946	Positive charged surface: 284.83	Negative charged surface: 237.044	Volume: 270.625
Hydrophobic surface: 353.984	Hydrophilic surface: 178.962

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs03209982
PUBCHEM-ZINC05137967