MMsINC Database Search


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MMsINC code: MMs03126106

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)=189.327 kcal/mol

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

Topological Properties
Globularity: 0.057221	Sterimol/B1: 3.45705	Sterimol/B2: 4.23491	Sterimol/B3: 5.29125
Sterimol/B4: 5.36431	Sterimol/L: 21.4077

Surface and Volume Properties
Accessible surface: 660.607	Positive charged surface: 453.771	Negative charged surface: 206.836	Volume: 368.5
Hydrophobic surface: 530.868	Hydrophilic surface: 129.739

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.