MMsINC Database Search


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MMsINC code: MMs02700368

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S

SMILES:

s1c2CCCc2c2c1ncnc2NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H15N3O2S/c1-22-11-7-5-10(6-8-11)16(21)20-15-14-12-3-2-4-13(12)23-17(14)19-9-18-15/h5-9H,2-4H2,1H3,(H,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9062 kcal/mol

Physical Properties
Molecular Weight: 325.392 g/mol	logS: -5.45789	SlogP: 3.44084	Reactive groups: 0

Topological Properties
Globularity: 0.0136978	Sterimol/B1: 2.587	Sterimol/B2: 2.92486	Sterimol/B3: 3.44237
Sterimol/B4: 8.04984	Sterimol/L: 15.8929

Surface and Volume Properties
Accessible surface: 548.928	Positive charged surface: 358.155	Negative charged surface: 185.091	Volume: 294
Hydrophobic surface: 429.928	Hydrophilic surface: 119

Pharmacophoric Properties
Hydrogen bond donors: 1	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.