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MMsINC code: MMs01348282

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S₂

SMILES:

S1CCN=C1NC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2OC)ccc1

InChI:

InChI=1/C20H21N3O4S2/c1-3-12-23(17-9-4-5-10-18(17)27-2)29(25,26)16-8-6-7-15(14-16)19(24)22-20-21-11-13-28-20/h3-10,14H,1,11-13H2,2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.787 kcal/mol

Physical Properties
Molecular Weight: 431.537 g/mol	logS: -5.4938	SlogP: 2.9091	Reactive groups: 0

Topological Properties
Globularity: 0.0560348	Sterimol/B1: 2.38596	Sterimol/B2: 3.56421	Sterimol/B3: 5.38704
Sterimol/B4: 8.44394	Sterimol/L: 18.1181

Surface and Volume Properties
Accessible surface: 671.032	Positive charged surface: 414.631	Negative charged surface: 256.401	Volume: 384.25
Hydrophobic surface: 477.338	Hydrophilic surface: 193.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.