MMsINC Database Search


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MMsINC code: MMs02480949

Type: Neutral
Formula: C₁₅H₂₅N₃O₄S

SMILES:

S(C(C)(C)C)C1C(O)C(OC1N1C=CC(=NC1=O)N(C)C)CO

InChI:

InChI=1/C15H25N3O4S/c1-15(2,3)23-12-11(20)9(8-19)22-13(12)18-7-6-10(17(4)5)16-14(18)21/h6-7,9,11-13,19-20H,8H2,1-5H3/t9-,11-,12+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.707 kcal/mol

Physical Properties
Molecular Weight: 343.448 g/mol	logS: -2.03648	SlogP: 0.8742	Reactive groups: 0

Topological Properties
Globularity: 0.13227	Sterimol/B1: 3.12564	Sterimol/B2: 3.84109	Sterimol/B3: 4.91364
Sterimol/B4: 7.98301	Sterimol/L: 13.9557

Surface and Volume Properties
Accessible surface: 574.034	Positive charged surface: 428.419	Negative charged surface: 145.615	Volume: 319.5
Hydrophobic surface: 376.787	Hydrophilic surface: 197.247

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.