MMsINC Database Search


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MMsINC code: MMs03076580

Type: Neutral
Formula: C₁₇H₂₃NO₃S

SMILES:

S1c2c(CCC1)cccc2OCC1OC(=O)N(C1)C(C)(C)C

InChI:

InChI=1/C17H23NO3S/c1-17(2,3)18-10-13(21-16(18)19)11-20-14-8-4-6-12-7-5-9-22-15(12)14/h4,6,8,13H,5,7,9-11H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.56 kcal/mol

Physical Properties
Molecular Weight: 321.441 g/mol	logS: -4.11617	SlogP: 3.72297	Reactive groups: 0

Topological Properties
Globularity: 0.0489828	Sterimol/B1: 3.27402	Sterimol/B2: 3.77771	Sterimol/B3: 4.04683
Sterimol/B4: 6.11745	Sterimol/L: 16.9218

Surface and Volume Properties
Accessible surface: 570.083	Positive charged surface: 384.039	Negative charged surface: 186.045	Volume: 311.375
Hydrophobic surface: 431.283	Hydrophilic surface: 138.8

Pharmacophoric Properties
Hydrogen bond donors: 0	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.