MMsINC Database Search


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MMsINC code: MMs01334285

Type: Neutral
Formula: C₁₈H₁₆N₄O₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)NC1=NC(=O)NC=C1

InChI:

InChI=1/C18H16N4O4S/c1-22(14-7-3-2-4-8-14)27(25,26)15-9-5-6-13(12-15)17(23)20-16-10-11-19-18(24)21-16/h2-12H,1H3,(H2,19,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9032 kcal/mol

Physical Properties
Molecular Weight: 384.416 g/mol	logS: -4.40045	SlogP: 1.8769	Reactive groups: 0

Topological Properties
Globularity: 0.0459065	Sterimol/B1: 2.30299	Sterimol/B2: 3.12988	Sterimol/B3: 4.50575
Sterimol/B4: 7.48515	Sterimol/L: 18.4034

Surface and Volume Properties
Accessible surface: 603.506	Positive charged surface: 317.781	Negative charged surface: 285.726	Volume: 333.875
Hydrophobic surface: 405.783	Hydrophilic surface: 197.723

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.