MMsINC Database Search


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MMsINC code: MMs03417535

Type: Neutral
Formula: C₁₂H₁₁N₃O₂S

SMILES:

S1(=O)(=O)N(c2cccnc2Nc2c1cccc2)C

InChI:

InChI=1/C12H11N3O2S/c1-15-10-6-4-8-13-12(10)14-9-5-2-3-7-11(9)18(15,16)17/h2-8H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9402 kcal/mol

Physical Properties
Molecular Weight: 261.305 g/mol	logS: -2.15024	SlogP: 1.9637	Reactive groups: 0

Topological Properties
Globularity: 0.130944	Sterimol/B1: 2.24263	Sterimol/B2: 2.47221	Sterimol/B3: 5.0137
Sterimol/B4: 7.06717	Sterimol/L: 12.4432

Surface and Volume Properties
Accessible surface: 432.513	Positive charged surface: 265.066	Negative charged surface: 167.447	Volume: 223
Hydrophobic surface: 336.194	Hydrophilic surface: 96.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.