MMsINC Database Search


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MMsINC code: MMs02840622

Type: Neutral
Formula: C₈H₁₃N₃O₄S₂

SMILES:

S(=O)(=O)(NS(=O)(=O)CCN)c1ccc(N)cc1

InChI:

InChI=1/C8H13N3O4S2/c9-5-6-16(12,13)11-17(14,15)8-3-1-7(10)2-4-8/h1-4,11H,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-32.696 kcal/mol

Physical Properties
Molecular Weight: 279.341 g/mol	logS: -1.14083	SlogP: -1.1644	Reactive groups: 0

Topological Properties
Globularity: 0.0612577	Sterimol/B1: 3.8054	Sterimol/B2: 3.96714	Sterimol/B3: 4.10188
Sterimol/B4: 4.59802	Sterimol/L: 14.2069

Surface and Volume Properties
Accessible surface: 452.335	Positive charged surface: 266.447	Negative charged surface: 185.888	Volume: 219
Hydrophobic surface: 197.287	Hydrophilic surface: 255.048

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.