MMsINC Database Search


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MMsINC code: MMs01324771

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

S(C)c1ccccc1NC(=O)COc1ncnc2c1cccc2

InChI:

InChI=1/C17H15N3O2S/c1-23-15-9-5-4-8-14(15)20-16(21)10-22-17-12-6-2-3-7-13(12)18-11-19-17/h2-9,11H,10H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2529 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -5.51389	SlogP: 3.3692	Reactive groups: 0

Topological Properties
Globularity: 0.0153075	Sterimol/B1: 2.32689	Sterimol/B2: 3.16407	Sterimol/B3: 3.53975
Sterimol/B4: 7.09846	Sterimol/L: 17.2804

Surface and Volume Properties
Accessible surface: 581.148	Positive charged surface: 340.009	Negative charged surface: 235.464	Volume: 299.375
Hydrophobic surface: 432.561	Hydrophilic surface: 148.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.