MMsINC Database Search


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MMsINC code: MMs00656105

Type: Neutral
Formula: C₁₉H₂₃N₅O₄S

SMILES:

S=C(Nc1cc(OC)c(OC)cc1C(OC)=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C19H23N5O4S/c1-26-15-11-13(17(25)28-3)14(12-16(15)27-2)22-19(29)24-9-7-23(8-10-24)18-20-5-4-6-21-18/h4-6,11-12H,7-10H2,1-3H3,(H,22,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.894 kcal/mol

Physical Properties
Molecular Weight: 417.49 g/mol	logS: -4.63346	SlogP: 1.7994	Reactive groups: 0

Topological Properties
Globularity: 0.0412436	Sterimol/B1: 2.80453	Sterimol/B2: 4.58014	Sterimol/B3: 6.21957
Sterimol/B4: 7.0567	Sterimol/L: 19.7859

Surface and Volume Properties
Accessible surface: 680.918	Positive charged surface: 564.518	Negative charged surface: 116.4	Volume: 376.875
Hydrophobic surface: 557.929	Hydrophilic surface: 122.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.