MMsINC Database Search


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MMsINC code: MMs00223975

Type: Neutral
Formula: C₂₀H₂₅N₃O₄S

SMILES:

S=C(Nc1cc(OCC)c(NC(=O)c2ccc(OC)cc2)cc1OCC)NC

InChI:

InChI=1/C20H25N3O4S/c1-5-26-17-12-16(23-20(28)21-3)18(27-6-2)11-15(17)22-19(24)13-7-9-14(25-4)10-8-13/h7-12H,5-6H2,1-4H3,(H,22,24)(H2,21,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.465 kcal/mol

Physical Properties
Molecular Weight: 403.503 g/mol	logS: -5.42038	SlogP: 3.6611	Reactive groups: 0

Topological Properties
Globularity: 0.0300598	Sterimol/B1: 2.34353	Sterimol/B2: 2.67799	Sterimol/B3: 3.80086
Sterimol/B4: 12.1621	Sterimol/L: 20.5407

Surface and Volume Properties
Accessible surface: 712.613	Positive charged surface: 523.31	Negative charged surface: 189.302	Volume: 380.625
Hydrophobic surface: 532.453	Hydrophilic surface: 180.16

Pharmacophoric Properties
Hydrogen bond donors: 3	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.