MMsINC Database Search


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MMsINC code: MMs01028819

Type: Neutral
Formula: C₁₇H₂₁N₃O₅S

SMILES:

S1(=O)(=O)N=C(C=C(N1C)C(=O)NCC1OCCC1)c1ccc(OC)cc1

InChI:

InChI=1/C17H21N3O5S/c1-20-16(17(21)18-11-14-4-3-9-25-14)10-15(19-26(20,22)23)12-5-7-13(24-2)8-6-12/h5-8,10,14H,3-4,9,11H2,1-2H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.714 kcal/mol

Physical Properties
Molecular Weight: 379.437 g/mol	logS: -3.4187	SlogP: 0.8536	Reactive groups: 0

Topological Properties
Globularity: 0.0409945	Sterimol/B1: 2.23379	Sterimol/B2: 2.38876	Sterimol/B3: 4.72707
Sterimol/B4: 10.8748	Sterimol/L: 15.3224

Surface and Volume Properties
Accessible surface: 628.804	Positive charged surface: 429.818	Negative charged surface: 198.986	Volume: 336
Hydrophobic surface: 487.198	Hydrophilic surface: 141.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.