MMsINC Database Search


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MMsINC code: MMs02736551

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S1CC(N(C(=O)c2ccccc2)C1CC)C(=O)NCc1ncccc1

InChI:

InChI=1/C19H21N3O2S/c1-2-17-22(19(24)14-8-4-3-5-9-14)16(13-25-17)18(23)21-12-15-10-6-7-11-20-15/h3-11,16-17H,2,12-13H2,1H3,(H,21,23)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.72 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -3.8107	SlogP: 2.9581	Reactive groups: 0

Topological Properties
Globularity: 0.0644525	Sterimol/B1: 2.32613	Sterimol/B2: 2.52833	Sterimol/B3: 5.57393
Sterimol/B4: 7.46412	Sterimol/L: 18.2636

Surface and Volume Properties
Accessible surface: 595.383	Positive charged surface: 366.885	Negative charged surface: 228.498	Volume: 336.875
Hydrophobic surface: 469.678	Hydrophilic surface: 125.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.