MMsINC Database Search


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MMsINC code: MMs01641135

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(=O)(=O)(NCCC(=O)NNC(=O)c1ccccc1C)c1ccccc1

InChI:

InChI=1/C17H19N3O4S/c1-13-7-5-6-10-15(13)17(22)20-19-16(21)11-12-18-25(23,24)14-8-3-2-4-9-14/h2-10,18H,11-12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5243 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -3.80366	SlogP: 1.12462	Reactive groups: 0

Topological Properties
Globularity: 0.0348771	Sterimol/B1: 2.7189	Sterimol/B2: 3.04278	Sterimol/B3: 5.16996
Sterimol/B4: 6.48026	Sterimol/L: 18.5574

Surface and Volume Properties
Accessible surface: 622.757	Positive charged surface: 340.996	Negative charged surface: 281.761	Volume: 324.375
Hydrophobic surface: 450.227	Hydrophilic surface: 172.53

Pharmacophoric Properties
Hydrogen bond donors: 3	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.