MMsINC Database Search


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MMsINC code: MMs01323687

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)N1CCCCCC1

InChI:

InChI=1/C17H22N2O2S2/c1-2-21-13-7-8-14-15(11-13)23-17(18-14)22-12-16(20)19-9-5-3-4-6-10-19/h7-8,11H,2-6,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3505 kcal/mol

Physical Properties
Molecular Weight: 350.507 g/mol	logS: -5.09322	SlogP: 4.1897	Reactive groups: 0

Topological Properties
Globularity: 0.0258158	Sterimol/B1: 3.21199	Sterimol/B2: 3.49399	Sterimol/B3: 3.70619
Sterimol/B4: 6.24122	Sterimol/L: 19.2632

Surface and Volume Properties
Accessible surface: 617.988	Positive charged surface: 400.116	Negative charged surface: 217.872	Volume: 329
Hydrophobic surface: 500.848	Hydrophilic surface: 117.14

Pharmacophoric Properties
Hydrogen bond donors: 0	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.