MMsINC Database Search


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MMsINC code: MMs00017959

Type: Neutral
Formula: C₂₇H₃₁NO₂S

SMILES:

S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CCC(=O)NCCOCCC

InChI:

InChI=1/C27H31NO2S/c1-2-20-30-21-19-28-26(29)18-22-31-27(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17H,2,18-22H2,1H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.756 kcal/mol

Physical Properties
Molecular Weight: 433.616 g/mol	logS: -6.61223	SlogP: 5.9561	Reactive groups: 0

Topological Properties
Globularity: 0.117194	Sterimol/B1: 3.50262	Sterimol/B2: 3.92512	Sterimol/B3: 6.87813
Sterimol/B4: 8.17969	Sterimol/L: 20.3522

Surface and Volume Properties
Accessible surface: 779.469	Positive charged surface: 516.591	Negative charged surface: 262.878	Volume: 445.875
Hydrophobic surface: 692.738	Hydrophilic surface: 86.731

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.