MMsINC Database Search


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MMsINC code: MMs03126104

Type: Neutral
Formula: C₂₀H₃₀N₂O₂S

SMILES:

S1CC(N(C(=O)c2ccc(cc2)C)C1CC)C(=O)NCCCCCC

InChI:

InChI=1/C20H30N2O2S/c1-4-6-7-8-13-21-19(23)17-14-25-18(5-2)22(17)20(24)16-11-9-15(3)10-12-16/h9-12,17-18H,4-8,13-14H2,1-3H3,(H,21,23)/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.024 kcal/mol

Physical Properties
Molecular Weight: 362.538 g/mol	logS: -5.69658	SlogP: 3.98522	Reactive groups: 0

Topological Properties
Globularity: 0.0247286	Sterimol/B1: 2.79285	Sterimol/B2: 4.07361	Sterimol/B3: 4.89711
Sterimol/B4: 6.35228	Sterimol/L: 20.425

Surface and Volume Properties
Accessible surface: 666.581	Positive charged surface: 461.459	Negative charged surface: 205.123	Volume: 368.625
Hydrophobic surface: 540.716	Hydrophilic surface: 125.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.