MMsINC Database Search


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MMsINC code: MMs03080681

Type: Neutral
Formula: C₁₈H₁₅NO₃S

SMILES:

S1CC(N2C1(c1c(cccc1)C2=O)c1ccccc1)C(OC)=O

InChI:

InChI=1/C18H15NO3S/c1-22-17(21)15-11-23-18(12-7-3-2-4-8-12)14-10-6-5-9-13(14)16(20)19(15)18/h2-10,15H,11H2,1H3/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.338 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -4.92017	SlogP: 2.9434	Reactive groups: 0

Topological Properties
Globularity: 0.196256	Sterimol/B1: 4.2125	Sterimol/B2: 4.50033	Sterimol/B3: 5.87766
Sterimol/B4: 6.11209	Sterimol/L: 13.3832

Surface and Volume Properties
Accessible surface: 530.974	Positive charged surface: 317.516	Negative charged surface: 213.458	Volume: 298.125
Hydrophobic surface: 443.983	Hydrophilic surface: 86.991

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.