MMsINC Database Search


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MMsINC code: MMs00141723

Type: Neutral
Formula: C₁₃H₁₅N₃O₄S₂

SMILES:

S(=O)(=O)(NCCc1ccncc1)c1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C13H15N3O4S2/c14-21(17,18)12-1-3-13(4-2-12)22(19,20)16-10-7-11-5-8-15-9-6-11/h1-6,8-9,16H,7,10H2,(H2,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.48318 kcal/mol

Physical Properties
Molecular Weight: 341.412 g/mol	logS: -2.0207	SlogP: 0.24997	Reactive groups: 0

Topological Properties
Globularity: 0.0880361	Sterimol/B1: 2.60857	Sterimol/B2: 4.67981	Sterimol/B3: 5.09315
Sterimol/B4: 5.40731	Sterimol/L: 15.6446

Surface and Volume Properties
Accessible surface: 554.537	Positive charged surface: 311.685	Negative charged surface: 242.853	Volume: 283.5
Hydrophobic surface: 321.948	Hydrophilic surface: 232.589

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00141724
ASINEX-ZINC00620397