MMsINC Database Search


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MMsINC code: MMs00714753

Type: Neutral
Formula: C₂₁H₂₇NO₂S

SMILES:

S(C(C(=O)NCCCOCCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H27NO2S/c1-2-3-16-24-17-10-15-22-21(23)20(18-11-6-4-7-12-18)25-19-13-8-5-9-14-19/h4-9,11-14,20H,2-3,10,15-17H2,1H3,(H,22,23)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1756 kcal/mol

Physical Properties
Molecular Weight: 357.518 g/mol	logS: -5.73536	SlogP: 4.9385	Reactive groups: 0

Topological Properties
Globularity: 0.0515031	Sterimol/B1: 3.02856	Sterimol/B2: 4.34515	Sterimol/B3: 5.11342
Sterimol/B4: 5.85628	Sterimol/L: 21.9406

Surface and Volume Properties
Accessible surface: 692.503	Positive charged surface: 461.8	Negative charged surface: 230.703	Volume: 369.625
Hydrophobic surface: 600.376	Hydrophilic surface: 92.127

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.