MMsINC Database Search


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MMsINC code: MMs00714958

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

S(C(C(=O)NCC(OCC)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19NO3S/c1-2-22-16(20)13-19-18(21)17(14-9-5-3-6-10-14)23-15-11-7-4-8-12-15/h3-12,17H,2,13H2,1H3,(H,19,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6227 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -5.08213	SlogP: 3.2948	Reactive groups: 1

Topological Properties
Globularity: 0.085158	Sterimol/B1: 3.70569	Sterimol/B2: 3.74782	Sterimol/B3: 4.2267
Sterimol/B4: 6.40809	Sterimol/L: 18.1459

Surface and Volume Properties
Accessible surface: 601.876	Positive charged surface: 359.484	Negative charged surface: 242.393	Volume: 317.125
Hydrophobic surface: 466.974	Hydrophilic surface: 134.902

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.