MMsINC Database Search


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MMsINC code: MMs00174927

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C19H23N3O3S/c1-15-4-6-18(7-5-15)26(24,25)22-12-2-3-17(14-22)19(23)21-13-16-8-10-20-11-9-16/h4-11,17H,2-3,12-14H2,1H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9664 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -2.76355	SlogP: 2.37352	Reactive groups: 0

Topological Properties
Globularity: 0.0524583	Sterimol/B1: 2.69298	Sterimol/B2: 2.82104	Sterimol/B3: 5.45525
Sterimol/B4: 6.54236	Sterimol/L: 19.7803

Surface and Volume Properties
Accessible surface: 640.942	Positive charged surface: 418.977	Negative charged surface: 221.964	Volume: 349.625
Hydrophobic surface: 528.393	Hydrophilic surface: 112.549

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