MMsINC Database Search


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MMsINC code: MMs01471113

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

S(C(C(=O)Nc1cc2OCCOc2cc1)C)c1ncnc2c1cccc2

InChI:

InChI=1/C19H17N3O3S/c1-12(26-19-14-4-2-3-5-15(14)20-11-21-19)18(23)22-13-6-7-16-17(10-13)25-9-8-24-16/h2-7,10-12H,8-9H2,1H3,(H,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1119 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -6.04032	SlogP: 3.5203	Reactive groups: 0

Topological Properties
Globularity: 0.0181415	Sterimol/B1: 2.47157	Sterimol/B2: 2.49737	Sterimol/B3: 4.19747
Sterimol/B4: 7.30228	Sterimol/L: 19.1363

Surface and Volume Properties
Accessible surface: 606.733	Positive charged surface: 391.28	Negative charged surface: 210.812	Volume: 330.5
Hydrophobic surface: 454.416	Hydrophilic surface: 152.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.