MMsINC Database Search


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MMsINC code: MMs00914078

Type: Ionized
Formula: C₁₈H₁₅N₂O₄S₂-

SMILES:

S1c2c(N(CC(=O)Nc3sc4c(CCCC4)c3C(=O)[O-])C1=O)cccc2

InChI:

InChI=1/C18H16N2O4S2/c21-14(9-20-11-6-2-4-8-13(11)26-18(20)24)19-16-15(17(22)23)10-5-1-3-7-12(10)25-16/h2,4,6,8H,1,3,5,7,9H2,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1865 kcal/mol

Physical Properties
Molecular Weight: 387.46 g/mol	logS: -5.39157	SlogP: 2.66114	Reactive groups: 0

Topological Properties
Globularity: 0.104765	Sterimol/B1: 2.56673	Sterimol/B2: 3.83779	Sterimol/B3: 4.79349
Sterimol/B4: 7.58858	Sterimol/L: 15.8751

Surface and Volume Properties
Accessible surface: 583.173	Positive charged surface: 309.273	Negative charged surface: 273.9	Volume: 331
Hydrophobic surface: 379.098	Hydrophilic surface: 204.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00914077
CHEMDIV-ZINC03651214