MMsINC Database Search


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MMsINC code: MMs01573904

Type: Neutral
Formula: C₂₁H₂₂N₄O₃S

SMILES:

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

InChI:

InChI=1/C21H22N4O3S/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/h3-11H,2,12-14H2,1H3,(H2,22,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4349 kcal/mol

Physical Properties
Molecular Weight: 410.498 g/mol	logS: -5.83128	SlogP: 3.5655	Reactive groups: 0

Topological Properties
Globularity: 0.0352456	Sterimol/B1: 3.55304	Sterimol/B2: 3.98294	Sterimol/B3: 6.24006
Sterimol/B4: 7.21787	Sterimol/L: 19.2254

Surface and Volume Properties
Accessible surface: 694.781	Positive charged surface: 443.318	Negative charged surface: 251.463	Volume: 380.875
Hydrophobic surface: 512.874	Hydrophilic surface: 181.907

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.