MMsINC Database Search


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MMsINC code: MMs02069324

Type: Neutral
Formula: C₁₉H₂₀N₄O₄S

SMILES:

S(CC(=O)Nc1ccc(OCC)cc1)c1c2c(ncc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C19H20N4O4S/c1-4-27-13-7-5-12(6-8-13)21-15(24)11-28-14-9-10-20-17-16(14)18(25)23(3)19(26)22(17)2/h5-10H,4,11H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2066 kcal/mol

Physical Properties
Molecular Weight: 400.459 g/mol	logS: -4.17446	SlogP: 2.8529	Reactive groups: 0

Topological Properties
Globularity: 0.00984219	Sterimol/B1: 2.72665	Sterimol/B2: 3.07984	Sterimol/B3: 4.35448
Sterimol/B4: 6.3294	Sterimol/L: 22.0585

Surface and Volume Properties
Accessible surface: 668.208	Positive charged surface: 483.434	Negative charged surface: 184.774	Volume: 358.375
Hydrophobic surface: 490.881	Hydrophilic surface: 177.327

Pharmacophoric Properties
Hydrogen bond donors: 1	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.