MMsINC Database Search


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MMsINC code: MMs00557827

Type: Neutral
Formula: C₁₉H₂₅N₃O₂S

SMILES:

S1CCN(CC1)C(=O)/C(/NC(=O)C1CCCCC1)=C\c1cccnc1

InChI:

InChI=1/C19H25N3O2S/c23-18(16-6-2-1-3-7-16)21-17(13-15-5-4-8-20-14-15)19(24)22-9-11-25-12-10-22/h4-5,8,13-14,16H,1-3,6-7,9-12H2,(H,21,23)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.209 kcal/mol

Physical Properties
Molecular Weight: 359.494 g/mol	logS: -3.90606	SlogP: 2.6944	Reactive groups: 0

Topological Properties
Globularity: 0.10158	Sterimol/B1: 2.47844	Sterimol/B2: 2.93869	Sterimol/B3: 6.14562
Sterimol/B4: 6.31473	Sterimol/L: 16.2928

Surface and Volume Properties
Accessible surface: 579.027	Positive charged surface: 431.228	Negative charged surface: 147.799	Volume: 345.625
Hydrophobic surface: 482.417	Hydrophilic surface: 96.61

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