MMsINC Database Search


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MMsINC code: MMs01212692

Type: Neutral
Formula: C₁₉H₂₉N₃O₂S

SMILES:

S1C(C)C(=O)N(CCN(CC)C(=O)NC(C)C)C1c1ccccc1C

InChI:

InChI=1/C19H29N3O2S/c1-6-21(19(24)20-13(2)3)11-12-22-17(23)15(5)25-18(22)16-10-8-7-9-14(16)4/h7-10,13,15,18H,6,11-12H2,1-5H3,(H,20,24)/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7435 kcal/mol

Physical Properties
Molecular Weight: 363.526 g/mol	logS: -4.13703	SlogP: 3.49292	Reactive groups: 0

Topological Properties
Globularity: 0.147948	Sterimol/B1: 2.18266	Sterimol/B2: 2.67181	Sterimol/B3: 7.51347
Sterimol/B4: 8.27597	Sterimol/L: 15.5622

Surface and Volume Properties
Accessible surface: 652.201	Positive charged surface: 422.639	Negative charged surface: 229.561	Volume: 367
Hydrophobic surface: 494.217	Hydrophilic surface: 157.984

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.