MMsINC Database Search


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MMsINC code: MMs02953236

Type: Neutral
Formula: C₁₇H₂₇NO₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1cc(ccc1OC)C(C)(C)C

InChI:

InChI=1/C17H27NO3S/c1-17(2,3)13-10-11-15(21-4)16(12-13)22(19,20)18-14-8-6-5-7-9-14/h10-12,14,18H,5-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8658 kcal/mol

Physical Properties
Molecular Weight: 325.473 g/mol	logS: -4.76396	SlogP: 3.6037	Reactive groups: 0

Topological Properties
Globularity: 0.181466	Sterimol/B1: 2.93246	Sterimol/B2: 3.87086	Sterimol/B3: 5.985
Sterimol/B4: 7.53168	Sterimol/L: 13.4979

Surface and Volume Properties
Accessible surface: 559.466	Positive charged surface: 391.447	Negative charged surface: 168.019	Volume: 321
Hydrophobic surface: 436.445	Hydrophilic surface: 123.021

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.