MMsINC Database Search


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MMsINC code: MMs01725953

Type: Neutral
Formula: C₁₄H₁₅N₃O₅S₂

SMILES:

S(=O)(=O)(c1ccc(N)cc1S(=O)(=O)NC(=O)C)c1ccc(N)cc1

InChI:

InChI=1/C14H15N3O5S2/c1-9(18)17-24(21,22)14-8-11(16)4-7-13(14)23(19,20)12-5-2-10(15)3-6-12/h2-8H,15-16H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3395 kcal/mol

Physical Properties
Molecular Weight: 369.422 g/mol	logS: -3.22373	SlogP: 0.5086	Reactive groups: 0

Topological Properties
Globularity: 0.153813	Sterimol/B1: 2.50486	Sterimol/B2: 3.4338	Sterimol/B3: 4.70675
Sterimol/B4: 8.77444	Sterimol/L: 13.5215

Surface and Volume Properties
Accessible surface: 532.028	Positive charged surface: 302.041	Negative charged surface: 229.987	Volume: 294
Hydrophobic surface: 288.404	Hydrophilic surface: 243.624

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.