MMsINC Database Search


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MMsINC code: MMs00899303

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

S1c2c(N(CC(=O)NCCC=3CCCCC=3)C(=O)C1CC)cccc2

InChI:

InChI=1/C20H26N2O2S/c1-2-17-20(24)22(16-10-6-7-11-18(16)25-17)14-19(23)21-13-12-15-8-4-3-5-9-15/h6-8,10-11,17H,2-5,9,12-14H2,1H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3053 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -5.32012	SlogP: 3.9106	Reactive groups: 0

Topological Properties
Globularity: 0.0837126	Sterimol/B1: 2.3451	Sterimol/B2: 2.47968	Sterimol/B3: 5.72944
Sterimol/B4: 8.35468	Sterimol/L: 16.9948

Surface and Volume Properties
Accessible surface: 633.479	Positive charged surface: 426.473	Negative charged surface: 207.006	Volume: 354.5
Hydrophobic surface: 500.434	Hydrophilic surface: 133.045

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: 1

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Ions/Tautomers related molecules: no related molecules available.