MMsINC Database Search


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MMsINC code: MMs00318695

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

s1cccc1CNC(=O)c1cccnc1Nc1ccc(OC)cc1

InChI:

InChI=1/C18H17N3O2S/c1-23-14-8-6-13(7-9-14)21-17-16(5-2-10-19-17)18(22)20-12-15-4-3-11-24-15/h2-11H,12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5257 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -3.8294	SlogP: 4.0917	Reactive groups: 0

Topological Properties
Globularity: 0.0335418	Sterimol/B1: 2.89148	Sterimol/B2: 4.09255	Sterimol/B3: 4.14979
Sterimol/B4: 5.93079	Sterimol/L: 20.0823

Surface and Volume Properties
Accessible surface: 604.548	Positive charged surface: 372.96	Negative charged surface: 231.589	Volume: 318.5
Hydrophobic surface: 537.326	Hydrophilic surface: 67.222

Pharmacophoric Properties
Hydrogen bond donors: 2	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.