MMsINC Database Search


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MMsINC code: MMs01638552

Type: Ionized
Formula: C₁₂H₁₁N₄O₃S₂-

SMILES:

S(CC(=O)Nc1cc(S(=O)([O-])=[NH])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,(H3,13,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5749 kcal/mol

Physical Properties
Molecular Weight: 323.377 g/mol	logS: -4.15831	SlogP: 1.179	Reactive groups: 0

Topological Properties
Globularity: 0.0357299	Sterimol/B1: 2.52336	Sterimol/B2: 3.10558	Sterimol/B3: 3.74184
Sterimol/B4: 6.52006	Sterimol/L: 17.1464

Surface and Volume Properties
Accessible surface: 544.667	Positive charged surface: 272.357	Negative charged surface: 272.31	Volume: 265.125
Hydrophobic surface: 323.582	Hydrophilic surface: 221.085

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 3	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:

MMs01638551
ENAMINE-ZINC05786941