MMsINC Database Search


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MMsINC code: MMs01253881

Type: Neutral
Formula: C₂₁H₂₀N₄O₃S

SMILES:

S(CC(=O)NC(=O)NCc1ccccc1)C1=Nc2c(cccc2)C(=O)N1CC=C

InChI:

InChI=1/C21H20N4O3S/c1-2-12-25-19(27)16-10-6-7-11-17(16)23-21(25)29-14-18(26)24-20(28)22-13-15-8-4-3-5-9-15/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)=35.9697 kcal/mol

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

Topological Properties
Globularity: 0.0276957	Sterimol/B1: 2.097	Sterimol/B2: 2.92539	Sterimol/B3: 4.54964
Sterimol/B4: 10.5968	Sterimol/L: 19.9947

Surface and Volume Properties
Accessible surface: 700.767	Positive charged surface: 419.276	Negative charged surface: 281.491	Volume: 377.625
Hydrophobic surface: 482.332	Hydrophilic surface: 218.435

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.