MMsINC Database Search


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MMsINC code: MMs03201293

Type: Neutral
Formula: C₁₂H₂₀FN₃O₆S

SMILES:

S(CC(N)C(=O)N(C(=O)CCC(N)C(O)=O)CC(O)=O)CCF

InChI:

InChI=1/C12H20FN3O6S/c13-3-4-23-6-8(15)11(20)16(5-10(18)19)9(17)2-1-7(14)12(21)22/h7-8H,1-6,14-15H2,(H,18,19)(H,21,22)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2351 kcal/mol

Physical Properties
Molecular Weight: 353.371 g/mol	logS: -0.81809	SlogP: -1.3517	Reactive groups: 1

Topological Properties
Globularity: 0.0972886	Sterimol/B1: 3.51793	Sterimol/B2: 3.97886	Sterimol/B3: 4.42359
Sterimol/B4: 6.21178	Sterimol/L: 17.6401

Surface and Volume Properties
Accessible surface: 586.524	Positive charged surface: 359.498	Negative charged surface: 227.025	Volume: 294.375
Hydrophobic surface: 191.582	Hydrophilic surface: 394.942

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.