MMsINC Database Search


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MMsINC code: MMs00526106

Type: Neutral
Formula: C₁₈H₁₆N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccc1)c1cc(C(=O)Nc2ncccc2)c(cc1)C

InChI:

InChI=1/C18H16N4O3S/c1-13-8-9-14(26(24,25)22-17-7-3-5-11-20-17)12-15(13)18(23)21-16-6-2-4-10-19-16/h2-12H,1H3,(H,20,22)(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1704 kcal/mol

Physical Properties
Molecular Weight: 368.417 g/mol	logS: -3.59687	SlogP: 2.83812	Reactive groups: 0

Topological Properties
Globularity: 0.10824	Sterimol/B1: 2.16774	Sterimol/B2: 2.57719	Sterimol/B3: 5.65796
Sterimol/B4: 9.4495	Sterimol/L: 14.7403

Surface and Volume Properties
Accessible surface: 576.215	Positive charged surface: 329.399	Negative charged surface: 246.816	Volume: 325.125
Hydrophobic surface: 451	Hydrophilic surface: 125.215

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.