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MMsINC code: MMs01669757

Type: Neutral
Formula: C₂₀H₂₂N₄O₃S

SMILES:

S\1CCN(C(=O)c2ccc(NC(=O)N)cc2)/C/1=N/CCc1ccc(OC)cc1

InChI:

InChI=1/C20H22N4O3S/c1-27-17-8-2-14(3-9-17)10-11-22-20-24(12-13-28-20)18(25)15-4-6-16(7-5-15)23-19(21)26/h2-9H,10-13H2,1H3,(H3,21,23,26)/b22-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.019 kcal/mol

Physical Properties
Molecular Weight: 398.487 g/mol	logS: -5.13283	SlogP: 2.97347	Reactive groups: 0

Topological Properties
Globularity: 0.0146253	Sterimol/B1: 2.73735	Sterimol/B2: 3.03268	Sterimol/B3: 3.47256
Sterimol/B4: 6.39466	Sterimol/L: 23.3334

Surface and Volume Properties
Accessible surface: 682.711	Positive charged surface: 454.124	Negative charged surface: 228.587	Volume: 365.125
Hydrophobic surface: 466.869	Hydrophilic surface: 215.842

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.