MMsINC Database Search


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MMsINC code: MMs02736583

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S1CC(N(C(=O)c2cc(ccc2)C)C1CC)C(=O)NCc1occc1

InChI:

InChI=1/C19H22N2O3S/c1-3-17-21(19(23)14-7-4-6-13(2)10-14)16(12-25-17)18(22)20-11-15-8-5-9-24-15/h4-10,16-17H,3,11-12H2,1-2H3,(H,20,22)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.708 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -5.14141	SlogP: 3.46452	Reactive groups: 0

Topological Properties
Globularity: 0.0790061	Sterimol/B1: 2.333	Sterimol/B2: 2.47997	Sterimol/B3: 5.66287
Sterimol/B4: 8.16273	Sterimol/L: 17.3642

Surface and Volume Properties
Accessible surface: 610.414	Positive charged surface: 351.91	Negative charged surface: 258.504	Volume: 340.75
Hydrophobic surface: 481.989	Hydrophilic surface: 128.425

Pharmacophoric Properties
Hydrogen bond donors: 1	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.