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MMsINC code: MMs02072769

Type: Neutral
Formula: C₂₀H₂₂N₄O₃S

SMILES:

S1C=C(n2cc(nc12)-c1ccc(OC)cc1)CC(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C20H22N4O3S/c1-27-16-4-2-13(3-5-16)17-11-24-15(12-28-20(24)22-17)10-18(25)23-8-6-14(7-9-23)19(21)26/h2-5,11-12,14H,6-10H2,1H3,(H2,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5355 kcal/mol

Physical Properties
Molecular Weight: 398.487 g/mol	logS: -4.37898	SlogP: 2.5768	Reactive groups: 0

Topological Properties
Globularity: 0.0414287	Sterimol/B1: 2.00283	Sterimol/B2: 3.19278	Sterimol/B3: 4.06827
Sterimol/B4: 10.0254	Sterimol/L: 19.6529

Surface and Volume Properties
Accessible surface: 667.914	Positive charged surface: 425.814	Negative charged surface: 242.1	Volume: 366.75
Hydrophobic surface: 497.253	Hydrophilic surface: 170.661

Pharmacophoric Properties
Hydrogen bond donors: 1	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.