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MMsINC code: MMs01960931

Type: Ionized
Formula: C₁₉H₁₉N₂O₄S₂-

SMILES:

S1\C(=C/c2c3cc(OC)ccc3n(C)c2C)\C(=O)N(CCCC(=O)[O-])C1=S

InChI:

InChI=1/C19H20N2O4S2/c1-11-13(14-9-12(25-3)6-7-15(14)20(11)2)10-16-18(24)21(19(26)27-16)8-4-5-17(22)23/h6-7,9-10H,4-5,8H2,1-3H3,(H,22,23)/p-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4806 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -5.12561	SlogP: 2.58582	Reactive groups: 0

Topological Properties
Globularity: 0.0376351	Sterimol/B1: 2.12815	Sterimol/B2: 3.04881	Sterimol/B3: 5.4316
Sterimol/B4: 10.376	Sterimol/L: 17.5783

Surface and Volume Properties
Accessible surface: 661.271	Positive charged surface: 375.559	Negative charged surface: 280.927	Volume: 363
Hydrophobic surface: 418.02	Hydrophilic surface: 243.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01960930
IBS-ZINC06660542