MMsINC Database Search


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MMsINC code: MMs00306137

Type: Neutral
Formula: C₁₈H₂₀N₄O₅S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(OCC)=O)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C18H20N4O5S/c1-3-26-16(24)11-6-5-7-12(8-11)21-14(23)10-28-18-20-9-13(15(19)22-18)17(25)27-4-2/h5-9H,3-4,10H2,1-2H3,(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)=62.0604 kcal/mol

Physical Properties
Molecular Weight: 404.447 g/mol	logS: -5.35733	SlogP: 2.143	Reactive groups: 0

Topological Properties
Globularity: 0.0167341	Sterimol/B1: 2.94564	Sterimol/B2: 3.77177	Sterimol/B3: 4.05372
Sterimol/B4: 6.66687	Sterimol/L: 23.3438

Surface and Volume Properties
Accessible surface: 710.978	Positive charged surface: 483.894	Negative charged surface: 227.084	Volume: 358.375
Hydrophobic surface: 423.346	Hydrophilic surface: 287.632

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.