MMsINC Database Search


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MMsINC code: MMs01048812

Type: Neutral
Formula: C₁₉H₂₇N₃O₂S

SMILES:

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

InChI:

InChI=1/C19H27N3O2S/c1-5-21(6-2)19(24)12-22-11-17(15-9-7-8-10-16(15)22)25-13-18(23)20-14(3)4/h7-11,14H,5-6,12-13H2,1-4H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.254 kcal/mol

Physical Properties
Molecular Weight: 361.51 g/mol	logS: -4.13818	SlogP: 3.3928	Reactive groups: 0

Topological Properties
Globularity: 0.0593284	Sterimol/B1: 2.39056	Sterimol/B2: 4.32928	Sterimol/B3: 5.62187
Sterimol/B4: 8.77477	Sterimol/L: 17.9381

Surface and Volume Properties
Accessible surface: 669.67	Positive charged surface: 433.116	Negative charged surface: 230.965	Volume: 365.75
Hydrophobic surface: 481.998	Hydrophilic surface: 187.672

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.