MMsINC Database Search


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MMsINC code: MMs00274676

Type: Neutral
Formula: C₂₀H₂₂N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(N(CC)CC)cc1)c1nc(O)c2c(n1)cccc2

InChI:

InChI=1/C20H22N4O2S/c1-3-24(4-2)15-11-9-14(10-12-15)21-18(25)13-27-20-22-17-8-6-5-7-16(17)19(26)23-20/h5-12H,3-4,13H2,1-2H3,(H,21,25)(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1181 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -6.28513	SlogP: 3.9124	Reactive groups: 0

Topological Properties
Globularity: 0.0122377	Sterimol/B1: 2.48776	Sterimol/B2: 2.59977	Sterimol/B3: 3.3668
Sterimol/B4: 6.70319	Sterimol/L: 21.3693

Surface and Volume Properties
Accessible surface: 671.397	Positive charged surface: 414.17	Negative charged surface: 252.106	Volume: 362.25
Hydrophobic surface: 438.97	Hydrophilic surface: 232.427

Pharmacophoric Properties
Hydrogen bond donors: 2	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.