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MMsINC code: MMs01209998

Type: Neutral
Formula: C₂₀H₃₀N₂O₂S

SMILES:

S1CC(=O)N(C(CC(C)C)C(=O)NCC(C)C)C1c1ccccc1C

InChI:

InChI=1/C20H30N2O2S/c1-13(2)10-17(19(24)21-11-14(3)4)22-18(23)12-25-20(22)16-9-7-6-8-15(16)5/h6-9,13-14,17,20H,10-12H2,1-5H3,(H,21,24)/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3573 kcal/mol

Physical Properties
Molecular Weight: 362.538 g/mol	logS: -5.38313	SlogP: 3.85142	Reactive groups: 0

Topological Properties
Globularity: 0.182957	Sterimol/B1: 2.36415	Sterimol/B2: 2.73409	Sterimol/B3: 7.12178
Sterimol/B4: 7.59029	Sterimol/L: 15.3898

Surface and Volume Properties
Accessible surface: 620.696	Positive charged surface: 397.389	Negative charged surface: 223.307	Volume: 371.625
Hydrophobic surface: 463.312	Hydrophilic surface: 157.384

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.