MMsINC Database Search


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MMsINC code: MMs02198813

Type: Neutral
Formula: C₂₀H₂₂N₄O₃S

SMILES:

s1cc(nc1-c1cnc(nc1-c1cc(CCC)c(OC)cc1OC(=O)C)N)C

InChI:

InChI=1/C20H22N4O3S/c1-5-6-13-7-14(17(27-12(3)25)8-16(13)26-4)18-15(9-22-20(21)24-18)19-23-11(2)10-28-19/h7-10H,5-6H2,1-4H3,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8806 kcal/mol

Physical Properties
Molecular Weight: 398.487 g/mol	logS: -6.46903	SlogP: 4.04409	Reactive groups: 0

Topological Properties
Globularity: 0.357371	Sterimol/B1: 3.28508	Sterimol/B2: 5.93752	Sterimol/B3: 6.18107
Sterimol/B4: 6.80372	Sterimol/L: 13.2185

Surface and Volume Properties
Accessible surface: 654.997	Positive charged surface: 475.098	Negative charged surface: 178.233	Volume: 370.125
Hydrophobic surface: 496.205	Hydrophilic surface: 158.792

Pharmacophoric Properties
Hydrogen bond donors: 1	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.