MMsINC Database Search


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MMsINC code: MMs00428452

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NCc2ccncc2)c(cc1)C

InChI:

InChI=1/C19H23N3O3S/c1-15-5-6-17(26(24,25)22-11-3-2-4-12-22)13-18(15)19(23)21-14-16-7-9-20-10-8-16/h5-10,13H,2-4,11-12,14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5527 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -3.1824	SlogP: 2.76102	Reactive groups: 0

Topological Properties
Globularity: 0.0897434	Sterimol/B1: 2.23721	Sterimol/B2: 2.85267	Sterimol/B3: 4.87931
Sterimol/B4: 10.2686	Sterimol/L: 14.7955

Surface and Volume Properties
Accessible surface: 631.352	Positive charged surface: 431.336	Negative charged surface: 200.016	Volume: 346.625
Hydrophobic surface: 527.375	Hydrophilic surface: 103.977

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.