MMsINC Database Search


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MMsINC code: MMs01580170

Type: Neutral
Formula: C₁₈H₁₃F₂N₃O₃S

SMILES:

s1cc(nc1NC(=O)C(OC(=O)c1ncccc1)C)-c1cc(F)c(F)cc1

InChI:

InChI=1/C18H13F2N3O3S/c1-10(26-17(25)14-4-2-3-7-21-14)16(24)23-18-22-15(9-27-18)11-5-6-12(19)13(20)8-11/h2-10H,1H3,(H,22,23,24)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5574 kcal/mol

Physical Properties
Molecular Weight: 389.382 g/mol	logS: -5.44154	SlogP: 3.6673	Reactive groups: 0

Topological Properties
Globularity: 0.0182468	Sterimol/B1: 2.13283	Sterimol/B2: 2.41098	Sterimol/B3: 4.4204
Sterimol/B4: 6.36903	Sterimol/L: 20.9276

Surface and Volume Properties
Accessible surface: 636.158	Positive charged surface: 323.733	Negative charged surface: 312.424	Volume: 326.875
Hydrophobic surface: 500.069	Hydrophilic surface: 136.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.