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MMsINC code: MMs01638551

Type: Neutral
Formula: C₁₂H₁₂N₄O₃S₂

SMILES:

S(CC(=O)Nc1cc(S(=O)(=O)N)ccc1)c1ncccn1

InChI:

InChI=1/C12H12N4O3S2/c13-21(18,19)10-4-1-3-9(7-10)16-11(17)8-20-12-14-5-2-6-15-12/h1-7H,8H2,(H,16,17)(H2,13,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4333 kcal/mol

Physical Properties
Molecular Weight: 324.385 g/mol	logS: -4.13392	SlogP: 0.8548	Reactive groups: 0

Topological Properties
Globularity: 0.0284239	Sterimol/B1: 2.3058	Sterimol/B2: 2.54969	Sterimol/B3: 3.72373
Sterimol/B4: 6.40223	Sterimol/L: 17.8511

Surface and Volume Properties
Accessible surface: 541.925	Positive charged surface: 317.701	Negative charged surface: 224.224	Volume: 265.75
Hydrophobic surface: 301.743	Hydrophilic surface: 240.182

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

MMs01638552
ENAMINE-ZINC05786941