MMsINC Database Search


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MMsINC code: MMs00467132

Type: Neutral
Formula: C₁₈H₂₄N₂O₄S

SMILES:

S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NCCC(C)C

InChI:

InChI=1/C18H24N2O4S/c1-10(2)7-8-19-16(21)12-9-25-18-11-5-6-13(23-3)15(24-4)14(11)17(22)20(12)18/h5-6,10,12,18H,7-9H2,1-4H3,(H,19,21)/t12-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.238 kcal/mol

Physical Properties
Molecular Weight: 364.466 g/mol	logS: -4.40162	SlogP: 2.5314	Reactive groups: 0

Topological Properties
Globularity: 0.0509809	Sterimol/B1: 4.08835	Sterimol/B2: 4.24095	Sterimol/B3: 5.02004
Sterimol/B4: 5.18396	Sterimol/L: 20.1174

Surface and Volume Properties
Accessible surface: 634.303	Positive charged surface: 463.63	Negative charged surface: 170.673	Volume: 344.375
Hydrophobic surface: 471.958	Hydrophilic surface: 162.345

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

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Ions/Tautomers related molecules: no related molecules available.