MMsINC Database Search


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MMsINC code: MMs00234223

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S1\C(\NC(=O)C1Cc1ccc(OCC)cc1)=N\c1ncccc1

InChI:

InChI=1/C17H17N3O2S/c1-2-22-13-8-6-12(7-9-13)11-14-16(21)20-17(23-14)19-15-5-3-4-10-18-15/h3-10,14H,2,11H2,1H3,(H,18,19,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6324 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.52581	SlogP: 2.94207	Reactive groups: 0

Topological Properties
Globularity: 0.0306678	Sterimol/B1: 2.50304	Sterimol/B2: 3.65987	Sterimol/B3: 3.83503
Sterimol/B4: 8.24967	Sterimol/L: 17.0727

Surface and Volume Properties
Accessible surface: 581.35	Positive charged surface: 370.107	Negative charged surface: 211.244	Volume: 304
Hydrophobic surface: 428.872	Hydrophilic surface: 152.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.