MMsINC Database Search


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MMsINC code: MMs00967090

Type: Neutral
Formula: C₁₅H₁₄N₄O₃S₂

SMILES:

s1c2cc(S(=O)(=O)NCC(=O)Nc3ncccc3)ccc2nc1C

InChI:

InChI=1/C15H14N4O3S2/c1-10-18-12-6-5-11(8-13(12)23-10)24(21,22)17-9-15(20)19-14-4-2-3-7-16-14/h2-8,17H,9H2,1H3,(H,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.836 kcal/mol

Physical Properties
Molecular Weight: 362.434 g/mol	logS: -2.94981	SlogP: 1.91672	Reactive groups: 0

Topological Properties
Globularity: 0.0439753	Sterimol/B1: 2.43891	Sterimol/B2: 3.31421	Sterimol/B3: 4.5097
Sterimol/B4: 8.51233	Sterimol/L: 18.5296

Surface and Volume Properties
Accessible surface: 594.803	Positive charged surface: 328.941	Negative charged surface: 265.862	Volume: 306.375
Hydrophobic surface: 423.753	Hydrophilic surface: 171.05

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: no related molecules available.