MMsINC Database Search


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MMsINC code: MMs00082856

Type: Ionized
Formula: C₁₂H₁₃N₄O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(Nc2nc(cc(n2)C)C)cc1

InChI:

InChI=1/C12H13N4O2S/c1-8-7-9(2)15-12(14-8)16-10-3-5-11(6-4-10)19(13,17)18/h3-7H,1-2H3,(H2-,13,14,15,16,17,18)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7599 kcal/mol

Physical Properties
Molecular Weight: 277.328 g/mol	logS: -3.38758	SlogP: 1.80864	Reactive groups: 0

Topological Properties
Globularity: 0.0221876	Sterimol/B1: 1.969	Sterimol/B2: 2.99643	Sterimol/B3: 3.30786
Sterimol/B4: 7.08151	Sterimol/L: 15.1111

Surface and Volume Properties
Accessible surface: 505.473	Positive charged surface: 267.323	Negative charged surface: 238.149	Volume: 247.125
Hydrophobic surface: 355.561	Hydrophilic surface: 149.912

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00082855
ASINEX-ZINC00150142