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MMsINC code: MMs01604644

Type: Neutral
Formula: C₂₀H₂₀N₄O₂S

SMILES:

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

InChI:

InChI=1/C20H20N4O2S/c1-2-21-19(26)23-18(25)14-27-20-22-13-17(15-9-5-3-6-10-15)24(20)16-11-7-4-8-12-16/h3-13H,2,14H2,1H3,(H2,21,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0204 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -6.4536	SlogP: 3.4771	Reactive groups: 0

Topological Properties
Globularity: 0.0185418	Sterimol/B1: 3.41659	Sterimol/B2: 3.46803	Sterimol/B3: 4.65245
Sterimol/B4: 6.86495	Sterimol/L: 21.2303

Surface and Volume Properties
Accessible surface: 663.884	Positive charged surface: 421.787	Negative charged surface: 242.096	Volume: 356.875
Hydrophobic surface: 494.812	Hydrophilic surface: 169.072

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.