MMsINC Database Search


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MMsINC code: MMs01542631

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(CC(=O)NC(=O)NC)c1nc2c(ccc(OC)c2)c(c1)-c1ccccc1

InChI:

InChI=1/C20H19N3O3S/c1-21-20(25)23-18(24)12-27-19-11-16(13-6-4-3-5-7-13)15-9-8-14(26-2)10-17(15)22-19/h3-11H,12H2,1-2H3,(H2,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6628 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -6.18394	SlogP: 3.4581	Reactive groups: 0

Topological Properties
Globularity: 0.0171653	Sterimol/B1: 3.08529	Sterimol/B2: 3.09514	Sterimol/B3: 5.65379
Sterimol/B4: 7.9129	Sterimol/L: 19.487

Surface and Volume Properties
Accessible surface: 664.947	Positive charged surface: 435.817	Negative charged surface: 219.91	Volume: 353
Hydrophobic surface: 489.872	Hydrophilic surface: 175.075

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.