MMsINC Database Search


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MMsINC code: MMs01365210

Type: Neutral
Formula: C₁₉H₂₄N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)CC2CCCC2)cc1

InChI:

InChI=1/C19H24N4O3S/c1-13-11-14(2)21-19(20-13)23-27(25,26)17-9-7-16(8-10-17)22-18(24)12-15-5-3-4-6-15/h7-11,15H,3-6,12H2,1-2H3,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1711 kcal/mol

Physical Properties
Molecular Weight: 388.492 g/mol	logS: -5.54816	SlogP: 3.41304	Reactive groups: 0

Topological Properties
Globularity: 0.0500478	Sterimol/B1: 2.18187	Sterimol/B2: 2.55299	Sterimol/B3: 5.50979
Sterimol/B4: 8.05822	Sterimol/L: 19.9785

Surface and Volume Properties
Accessible surface: 648.055	Positive charged surface: 420.945	Negative charged surface: 227.11	Volume: 363.125
Hydrophobic surface: 503.475	Hydrophilic surface: 144.58

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.