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MMsINC code: MMs02526785

Type: Neutral
Formula: C₂₁H₁₇N₃O₃S

SMILES:

S1c2n(cc(n2)-c2ccccc2)C(C)=C1C(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C21H17N3O3S/c1-13-19(20(25)22-15-7-8-17-18(11-15)27-10-9-26-17)28-21-23-16(12-24(13)21)14-5-3-2-4-6-14/h2-8,11-12H,9-10H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.693 kcal/mol

Physical Properties
Molecular Weight: 391.451 g/mol	logS: -6.34487	SlogP: 4.2542	Reactive groups: 0

Topological Properties
Globularity: 0.00660752	Sterimol/B1: 2.10855	Sterimol/B2: 2.37617	Sterimol/B3: 3.16119
Sterimol/B4: 6.51777	Sterimol/L: 22.0699

Surface and Volume Properties
Accessible surface: 648.29	Positive charged surface: 383.035	Negative charged surface: 265.255	Volume: 352.875
Hydrophobic surface: 552.905	Hydrophilic surface: 95.385

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.