MMsINC Database Search


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MMsINC code: MMs01963718

Type: Neutral
Formula: C₁₆H₁₀N₄O₃S

SMILES:

s1c2c(nc1NC(=O)c1cc3NC(=O)C(=O)Nc3cc1)cccc2

InChI:

InChI=1/C16H10N4O3S/c21-13(20-16-19-10-3-1-2-4-12(10)24-16)8-5-6-9-11(7-8)18-15(23)14(22)17-9/h1-7H,(H,17,22)(H,18,23)(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0331 kcal/mol

Physical Properties
Molecular Weight: 338.347 g/mol	logS: -5.19474	SlogP: 2.4392	Reactive groups: 0

Topological Properties
Globularity: 2.96217e-07	Sterimol/B1: 2.18456	Sterimol/B2: 2.18544	Sterimol/B3: 3.65245
Sterimol/B4: 4.65332	Sterimol/L: 18.7097

Surface and Volume Properties
Accessible surface: 546.412	Positive charged surface: 279.429	Negative charged surface: 266.984	Volume: 284.25
Hydrophobic surface: 314.452	Hydrophilic surface: 231.96

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.