MMsINC Database Search


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MMsINC code: MMs01122159

Type: Neutral
Formula: C₁₉H₂₇NO₃S

SMILES:

S1CC(N(C(=O)CC(C)C)C1c1ccccc1)C(OCC(C)C)=O

InChI:

InChI=1/C19H27NO3S/c1-13(2)10-17(21)20-16(19(22)23-11-14(3)4)12-24-18(20)15-8-6-5-7-9-15/h5-9,13-14,16,18H,10-12H2,1-4H3/t16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6683 kcal/mol

Physical Properties
Molecular Weight: 349.495 g/mol	logS: -4.82496	SlogP: 3.97	Reactive groups: 0

Topological Properties
Globularity: 0.114597	Sterimol/B1: 2.98218	Sterimol/B2: 3.77271	Sterimol/B3: 4.86774
Sterimol/B4: 8.47666	Sterimol/L: 16.0775

Surface and Volume Properties
Accessible surface: 621.434	Positive charged surface: 415.64	Negative charged surface: 205.794	Volume: 352
Hydrophobic surface: 475.075	Hydrophilic surface: 146.359

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.