MMsINC Database Search


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MMsINC code: MMs01065440

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S(C)c1nc(CC)c(cn1)C(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C16H17N3O3S/c1-3-12-11(9-17-16(19-12)23-2)15(20)18-10-4-5-13-14(8-10)22-7-6-21-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2592 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -4.64563	SlogP: 2.78437	Reactive groups: 0

Topological Properties
Globularity: 0.0221699	Sterimol/B1: 2.38426	Sterimol/B2: 2.41035	Sterimol/B3: 3.37897
Sterimol/B4: 7.95036	Sterimol/L: 18.2471

Surface and Volume Properties
Accessible surface: 571.373	Positive charged surface: 386.583	Negative charged surface: 184.79	Volume: 301.125
Hydrophobic surface: 437.092	Hydrophilic surface: 134.281

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