MMsINC Database Search


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MMsINC code: MMs02645790

Type: Neutral
Formula: C₁₉H₂₇NO₃S

SMILES:

S1CC(N(C(=O)c2ccccc2C)C1C(C)C)C(OCC(C)C)=O

InChI:

InChI=1/C19H27NO3S/c1-12(2)10-23-19(22)16-11-24-18(13(3)4)20(16)17(21)15-9-7-6-8-14(15)5/h6-9,12-13,16,18H,10-11H2,1-5H3/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.146 kcal/mol

Physical Properties
Molecular Weight: 349.495 g/mol	logS: -4.79006	SlogP: 3.73392	Reactive groups: 0

Topological Properties
Globularity: 0.0983005	Sterimol/B1: 2.53291	Sterimol/B2: 2.93266	Sterimol/B3: 5.12219
Sterimol/B4: 8.07636	Sterimol/L: 15.9231

Surface and Volume Properties
Accessible surface: 587.447	Positive charged surface: 387.62	Negative charged surface: 199.827	Volume: 347.75
Hydrophobic surface: 456.088	Hydrophilic surface: 131.359

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.