MMsINC Database Search


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MMsINC code: MMs00173296

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NC(CC)C)c1ccc(OCC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C18H23N3O4S/c1-3-14(2)21-26(23,24)17-8-6-16(7-9-17)25-13-18(22)20-12-15-5-4-10-19-11-15/h4-11,14,21H,3,12-13H2,1-2H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3223 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -2.81176	SlogP: 2.12	Reactive groups: 0

Topological Properties
Globularity: 0.0602444	Sterimol/B1: 2.50824	Sterimol/B2: 3.64616	Sterimol/B3: 5.78016
Sterimol/B4: 6.50451	Sterimol/L: 19.0572

Surface and Volume Properties
Accessible surface: 654.752	Positive charged surface: 425.844	Negative charged surface: 228.908	Volume: 351.25
Hydrophobic surface: 461.642	Hydrophilic surface: 193.11

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.