MMsINC Database Search


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MMsINC code: MMs01725657

Type: Ionized
Formula: C₁₄H₁₄N₂O₆S₃-2

SMILES:

S(=O)(=O)(c1ccc(NCS(=O)[O-])cc1)c1ccc(NCS(=O)[O-])cc1

InChI:

InChI=1/C14H16N2O6S3/c17-23(18)9-15-11-1-5-13(6-2-11)25(21,22)14-7-3-12(4-8-14)16-10-24(19)20/h1-8,15-16H,9-10H2,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0829 kcal/mol

Physical Properties
Molecular Weight: 402.472 g/mol	logS: -2.83645	SlogP: 1.0164	Reactive groups: 0

Topological Properties
Globularity: 0.109515	Sterimol/B1: 2.42239	Sterimol/B2: 4.68053	Sterimol/B3: 5.11651
Sterimol/B4: 5.862	Sterimol/L: 17.8611

Surface and Volume Properties
Accessible surface: 597.74	Positive charged surface: 299.195	Negative charged surface: 298.545	Volume: 318.875
Hydrophobic surface: 341.691	Hydrophilic surface: 256.049

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	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:

MMs01725656
FDA-ZINC01641299