MMsINC Database Search


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MMsINC code: MMs01573895

Type: Neutral
Formula: C₂₁H₂₀N₄O₃S

SMILES:

S(CC(=O)NC(=O)NCC=C)C1=Nc2c(cccc2)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C21H20N4O3S/c1-2-12-22-20(28)24-18(26)14-29-21-23-17-11-7-6-10-16(17)19(27)25(21)13-15-8-4-3-5-9-15/h2-11H,1,12-14H2,(H2,22,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8905 kcal/mol

Physical Properties
Molecular Weight: 408.482 g/mol	logS: -5.79853	SlogP: 3.3415	Reactive groups: 0

Topological Properties
Globularity: 0.0436059	Sterimol/B1: 2.76602	Sterimol/B2: 4.75253	Sterimol/B3: 6.42773
Sterimol/B4: 7.02831	Sterimol/L: 18.7149

Surface and Volume Properties
Accessible surface: 692.923	Positive charged surface: 410.49	Negative charged surface: 282.433	Volume: 376
Hydrophobic surface: 472.061	Hydrophilic surface: 220.862

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.