MMsINC Database Search


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MMsINC code: MMs01170032

Type: Neutral
Formula: C₁₉H₂₇NO₄S

SMILES:

S1CC(N(C(=O)c2ccc(OC)cc2)C1C(C)C)C(OCCCC)=O

InChI:

InChI=1/C19H27NO4S/c1-5-6-11-24-19(22)16-12-25-18(13(2)3)20(16)17(21)14-7-9-15(23-4)10-8-14/h7-10,13,16,18H,5-6,11-12H2,1-4H3/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.032 kcal/mol

Physical Properties
Molecular Weight: 365.494 g/mol	logS: -4.67997	SlogP: 3.5782	Reactive groups: 0

Topological Properties
Globularity: 0.0777119	Sterimol/B1: 2.46823	Sterimol/B2: 3.364	Sterimol/B3: 3.74818
Sterimol/B4: 8.57496	Sterimol/L: 16.7681

Surface and Volume Properties
Accessible surface: 620.782	Positive charged surface: 433.251	Negative charged surface: 187.531	Volume: 353.125
Hydrophobic surface: 485.523	Hydrophilic surface: 135.259

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.