MMsINC Database Search


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MMsINC code: MMs01605226

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

s1cccc1CNC(=O)CN(C(=O)C1=CC(=O)Nc2c1cccc2)CC

InChI:

InChI=1/C19H19N3O3S/c1-2-22(12-18(24)20-11-13-6-5-9-26-13)19(25)15-10-17(23)21-16-8-4-3-7-14(15)16/h3-10H,2,11-12H2,1H3,(H,20,24)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9512 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -4.36571	SlogP: 2.5149	Reactive groups: 0

Topological Properties
Globularity: 0.0687638	Sterimol/B1: 2.43448	Sterimol/B2: 4.38899	Sterimol/B3: 6.0682
Sterimol/B4: 6.6158	Sterimol/L: 18.6871

Surface and Volume Properties
Accessible surface: 621.031	Positive charged surface: 341.331	Negative charged surface: 279.7	Volume: 341.875
Hydrophobic surface: 452.421	Hydrophilic surface: 168.61

Pharmacophoric Properties
Hydrogen bond donors: 2	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.