MMsINC Database Search


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MMsINC code: MMs00306420

Type: Neutral
Formula: C₁₈H₂₀N₄O₅S

SMILES:

S(CC(=O)c1cccc(NC(=O)C)c1OC)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C18H20N4O5S/c1-4-27-17(25)12-8-20-18(22-16(12)19)28-9-14(24)11-6-5-7-13(15(11)26-3)21-10(2)23/h5-8H,4,9H2,1-3H3,(H,21,23)(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0777 kcal/mol

Physical Properties
Molecular Weight: 404.447 g/mol	logS: -5.01104	SlogP: 2.1775	Reactive groups: 0

Topological Properties
Globularity: 0.00891691	Sterimol/B1: 1.969	Sterimol/B2: 2.68511	Sterimol/B3: 2.69406
Sterimol/B4: 8.37543	Sterimol/L: 21.0218

Surface and Volume Properties
Accessible surface: 686.306	Positive charged surface: 472.191	Negative charged surface: 214.115	Volume: 359.75
Hydrophobic surface: 434.902	Hydrophilic surface: 251.404

Pharmacophoric Properties
Hydrogen bond donors: 2	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.