MMsINC Database Search


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MMsINC code: MMs00219250

Type: Neutral
Formula: C₁₈H₁₄N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2cc3OCOc3cc2)cc1

InChI:

InChI=1/C18H14N4O5S/c23-17(12-2-7-15-16(10-12)27-11-26-15)21-13-3-5-14(6-4-13)28(24,25)22-18-19-8-1-9-20-18/h1-10H,11H2,(H,21,23)(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3233 kcal/mol

Physical Properties
Molecular Weight: 398.399 g/mol	logS: -4.47641	SlogP: 2.2584	Reactive groups: 0

Topological Properties
Globularity: 0.0297077	Sterimol/B1: 2.55284	Sterimol/B2: 2.8582	Sterimol/B3: 4.09171
Sterimol/B4: 8.13377	Sterimol/L: 17.6493

Surface and Volume Properties
Accessible surface: 613.31	Positive charged surface: 366.785	Negative charged surface: 246.525	Volume: 330.375
Hydrophobic surface: 403.923	Hydrophilic surface: 209.387

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.