MMsINC Database Search


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MMsINC code: MMs00520999

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)Nc1ccc(cc1)CC#N

InChI:

InChI=1/C19H19N3O3S/c20-12-11-15-3-7-17(8-4-15)21-19(23)16-5-9-18(10-6-16)26(24,25)22-13-1-2-14-22/h3-10H,1-2,11,13-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3839 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -4.23321	SlogP: 2.78945	Reactive groups: 0

Topological Properties
Globularity: 0.0479935	Sterimol/B1: 3.34054	Sterimol/B2: 3.63853	Sterimol/B3: 4.8727
Sterimol/B4: 5.11883	Sterimol/L: 19.9313

Surface and Volume Properties
Accessible surface: 626.814	Positive charged surface: 369.225	Negative charged surface: 257.589	Volume: 341.375
Hydrophobic surface: 454.051	Hydrophilic surface: 172.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.