MMsINC Database Search


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MMsINC code: MMs00289353

Type: Neutral
Formula: C₁₉H₂₀N₂O₄S₂

SMILES:

S(Cc1ccc(cc1)C)CCNC(=O)CN1S(=O)(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C19H20N2O4S2/c1-14-6-8-15(9-7-14)13-26-11-10-20-18(22)12-21-19(23)16-4-2-3-5-17(16)27(21,24)25/h2-9H,10-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9149 kcal/mol

Physical Properties
Molecular Weight: 404.511 g/mol	logS: -5.23274	SlogP: 2.45552	Reactive groups: 0

Topological Properties
Globularity: 0.0374412	Sterimol/B1: 2.61962	Sterimol/B2: 3.31963	Sterimol/B3: 4.53499
Sterimol/B4: 5.77527	Sterimol/L: 22.7163

Surface and Volume Properties
Accessible surface: 689.292	Positive charged surface: 387.117	Negative charged surface: 302.175	Volume: 360.75
Hydrophobic surface: 509.147	Hydrophilic surface: 180.145

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.