MMsINC Database Search


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MMsINC code: MMs00231242

Type: Ionized
Formula: C₁₉H₁₃N₂O₄S₂-

SMILES:

S1\C(=C/c2ccccc2)\C(=O)N(CC(=O)Nc2ccccc2C(=O)[O-])C1=S

InChI:

InChI=1/C19H14N2O4S2/c22-16(20-14-9-5-4-8-13(14)18(24)25)11-21-17(23)15(27-19(21)26)10-12-6-2-1-3-7-12/h1-10H,11H2,(H,20,22)(H,24,25)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0462 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -6.46423	SlogP: 1.89	Reactive groups: 0

Topological Properties
Globularity: 0.0285836	Sterimol/B1: 3.8849	Sterimol/B2: 4.20261	Sterimol/B3: 5.09828
Sterimol/B4: 5.15561	Sterimol/L: 19.2031

Surface and Volume Properties
Accessible surface: 631.755	Positive charged surface: 277.107	Negative charged surface: 354.649	Volume: 345.125
Hydrophobic surface: 388.29	Hydrophilic surface: 243.465

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00231241
ASINEX-ZINC01212807