MMsINC Database Search


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MMsINC code: MMs00208657

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S=C(Nc1nccc(c1)C)NC(=O)c1cc(OCC)c(OCC)c(OCC)c1

InChI:

InChI=1/C20H25N3O4S/c1-5-25-15-11-14(12-16(26-6-2)18(15)27-7-3)19(24)23-20(28)22-17-10-13(4)8-9-21-17/h8-12H,5-7H2,1-4H3,(H2,21,22,23,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.552 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -5.47817	SlogP: 3.71292	Reactive groups: 0

Topological Properties
Globularity: 0.0146431	Sterimol/B1: 2.5469	Sterimol/B2: 2.63267	Sterimol/B3: 3.279
Sterimol/B4: 11.1508	Sterimol/L: 19.8982

Surface and Volume Properties
Accessible surface: 726.708	Positive charged surface: 501.699	Negative charged surface: 225.009	Volume: 383.5
Hydrophobic surface: 526.135	Hydrophilic surface: 200.573

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.