MMsINC Database Search


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MMsINC code: MMs00961179

Type: Neutral
Formula: C₁₈H₁₇N₃O₆S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(OC)=O)c1cc2N(C)C(=O)C(=O)N(c2cc1)C

InChI:

InChI=1/C18H17N3O6S/c1-20-14-9-8-13(10-15(14)21(2)17(23)16(20)22)28(25,26)19-12-6-4-11(5-7-12)18(24)27-3/h4-10,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8238 kcal/mol

Physical Properties
Molecular Weight: 403.415 g/mol	logS: -3.76949	SlogP: 1.2132	Reactive groups: 0

Topological Properties
Globularity: 0.0984784	Sterimol/B1: 2.30423	Sterimol/B2: 3.38661	Sterimol/B3: 4.70507
Sterimol/B4: 9.08177	Sterimol/L: 16.9615

Surface and Volume Properties
Accessible surface: 614.519	Positive charged surface: 403.117	Negative charged surface: 211.401	Volume: 341.5
Hydrophobic surface: 408.221	Hydrophilic surface: 206.298

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.