MMsINC Database Search


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MMsINC code: MMs01647421

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S(CCC(NC(=O)N)C(=O)Nc1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C18H21N3O2S/c1-24-12-11-16(21-18(19)23)17(22)20-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,20,22)(H3,19,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2439 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -5.32678	SlogP: 3.0821	Reactive groups: 0

Topological Properties
Globularity: 0.0538664	Sterimol/B1: 2.26997	Sterimol/B2: 2.58045	Sterimol/B3: 4.93735
Sterimol/B4: 7.24599	Sterimol/L: 19.5757

Surface and Volume Properties
Accessible surface: 615.022	Positive charged surface: 355.003	Negative charged surface: 249.639	Volume: 332
Hydrophobic surface: 433.439	Hydrophilic surface: 181.583

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.