MMsINC Database Search


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MMsINC code: MMs01522321

Type: Neutral
Formula: C₁₇H₂₃NO₃S

SMILES:

S(CC(=O)NCC1CCCCC1)c1cc2OCCOc2cc1

InChI:

InChI=1/C17H23NO3S/c19-17(18-11-13-4-2-1-3-5-13)12-22-14-6-7-15-16(10-14)21-9-8-20-15/h6-7,10,13H,1-5,8-9,11-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5371 kcal/mol

Physical Properties
Molecular Weight: 321.441 g/mol	logS: -5.00282	SlogP: 3.2464	Reactive groups: 0

Topological Properties
Globularity: 0.0196755	Sterimol/B1: 2.8808	Sterimol/B2: 3.41226	Sterimol/B3: 3.41549
Sterimol/B4: 4.8021	Sterimol/L: 19.7246

Surface and Volume Properties
Accessible surface: 583.812	Positive charged surface: 425.711	Negative charged surface: 158.101	Volume: 311
Hydrophobic surface: 488.138	Hydrophilic surface: 95.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.