MMsINC Database Search


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MMsINC code: MMs02800269

Type: Neutral
Formula: C₁₈H₁₆N₄O₃S

SMILES:

s1c(C(=O)Nc2cccnc2)c(nc1NC(=O)COc1ccccc1)C

InChI:

InChI=1/C18H16N4O3S/c1-12-16(17(24)21-13-6-5-9-19-10-13)26-18(20-12)22-15(23)11-25-14-7-3-2-4-8-14/h2-10H,11H2,1H3,(H,21,24)(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7333 kcal/mol

Physical Properties
Molecular Weight: 368.417 g/mol	logS: -4.08122	SlogP: 3.11632	Reactive groups: 0

Topological Properties
Globularity: 0.00813028	Sterimol/B1: 2.35326	Sterimol/B2: 2.61516	Sterimol/B3: 2.99038
Sterimol/B4: 8.41202	Sterimol/L: 21.0166

Surface and Volume Properties
Accessible surface: 634.575	Positive charged surface: 397.793	Negative charged surface: 236.782	Volume: 329.75
Hydrophobic surface: 502.521	Hydrophilic surface: 132.054

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.