MMsINC Database Search


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MMsINC code: MMs00460738

Type: Neutral
Formula: C₁₈H₃₂N₂O₅S

SMILES:

S(CCC(NC(=O)C1(NC(OC(C)(C)C)=O)CCCCC1)C(OC)=O)C

InChI:

InChI=1/C18H32N2O5S/c1-17(2,3)25-16(23)20-18(10-7-6-8-11-18)15(22)19-13(9-12-26-5)14(21)24-4/h13H,6-12H2,1-5H3,(H,19,22)(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0739 kcal/mol

Physical Properties
Molecular Weight: 388.529 g/mol	logS: -4.06709	SlogP: 2.6249	Reactive groups: 0

Topological Properties
Globularity: 0.25746	Sterimol/B1: 4.677	Sterimol/B2: 4.69248	Sterimol/B3: 5.49903
Sterimol/B4: 7.86308	Sterimol/L: 14.7814

Surface and Volume Properties
Accessible surface: 653.988	Positive charged surface: 476.313	Negative charged surface: 177.675	Volume: 378.5
Hydrophobic surface: 516.473	Hydrophilic surface: 137.515

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.