MMsINC Database Search


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MMsINC code: MMs01049023

Type: Neutral
Formula: C₂₂H₃₃N₃O₂S

SMILES:

S(CC(=O)NC(C)(C)C)c1c2c(n(c1)CC(=O)N(C(C)C)C(C)C)cccc2

InChI:

InChI=1/C22H33N3O2S/c1-15(2)25(16(3)4)21(27)13-24-12-19(17-10-8-9-11-18(17)24)28-14-20(26)23-22(5,6)7/h8-12,15-16H,13-14H2,1-7H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.908 kcal/mol

Physical Properties
Molecular Weight: 403.591 g/mol	logS: -5.11981	SlogP: 4.5599	Reactive groups: 0

Topological Properties
Globularity: 0.0677567	Sterimol/B1: 1.98294	Sterimol/B2: 2.8323	Sterimol/B3: 5.62383
Sterimol/B4: 10.9998	Sterimol/L: 18.0198

Surface and Volume Properties
Accessible surface: 709.532	Positive charged surface: 446.571	Negative charged surface: 258.38	Volume: 411.25
Hydrophobic surface: 498.648	Hydrophilic surface: 210.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.