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MMsINC code: MMs01158431

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S1CC(N(C(=O)C2CC2c2ccccc2)C1C(C)(C)C)C(O)=O

InChI:

InChI=1/C18H23NO3S/c1-18(2,3)17-19(14(10-23-17)16(21)22)15(20)13-9-12(13)11-7-5-4-6-8-11/h4-8,12-14,17H,9-10H2,1-3H3,(H,21,22)/t12-,13-,14+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.737 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -3.41795	SlogP: 3.1909	Reactive groups: 0

Topological Properties
Globularity: 0.203109	Sterimol/B1: 2.41053	Sterimol/B2: 3.98337	Sterimol/B3: 5.12073
Sterimol/B4: 6.70192	Sterimol/L: 12.3278

Surface and Volume Properties
Accessible surface: 528.969	Positive charged surface: 345.078	Negative charged surface: 183.891	Volume: 318.375
Hydrophobic surface: 379.706	Hydrophilic surface: 149.263

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

MMs01158432
COMGENEX-ZINC04761175