MMsINC Database Search


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MMsINC code: MMs01604647

Type: Neutral
Formula: C₂₁H₂₂N₄O₂S

SMILES:

S(CC(=O)NC(=O)NC(C)C)c1ncc(n1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C21H22N4O2S/c1-15(2)23-20(27)24-19(26)14-28-21-22-13-18(16-9-5-3-6-10-16)25(21)17-11-7-4-8-12-17/h3-13,15H,14H2,1-2H3,(H2,23,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7937 kcal/mol

Physical Properties
Molecular Weight: 394.499 g/mol	logS: -6.78081	SlogP: 3.8656	Reactive groups: 0

Topological Properties
Globularity: 0.0240192	Sterimol/B1: 2.13043	Sterimol/B2: 4.74655	Sterimol/B3: 5.72657
Sterimol/B4: 5.73998	Sterimol/L: 21.1861

Surface and Volume Properties
Accessible surface: 687.596	Positive charged surface: 432.851	Negative charged surface: 254.745	Volume: 376
Hydrophobic surface: 503.31	Hydrophilic surface: 184.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.