MMsINC Database Search


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MMsINC code: MMs01436328

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NC1CCCC1)c1cc(ccc1OC)C(=O)Nc1cccnc1

InChI:

InChI=1/C18H21N3O4S/c1-25-16-9-8-13(18(22)20-15-7-4-10-19-12-15)11-17(16)26(23,24)21-14-5-2-3-6-14/h4,7-12,14,21H,2-3,5-6H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2602 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -2.94101	SlogP: 2.5634	Reactive groups: 0

Topological Properties
Globularity: 0.0704315	Sterimol/B1: 2.16637	Sterimol/B2: 3.44782	Sterimol/B3: 4.93797
Sterimol/B4: 8.87046	Sterimol/L: 17.348

Surface and Volume Properties
Accessible surface: 621.621	Positive charged surface: 428.051	Negative charged surface: 193.569	Volume: 341
Hydrophobic surface: 495.34	Hydrophilic surface: 126.281

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.