MMsINC Database Search


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MMsINC code: MMs01523326

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1c2c(ccc1)cccc2)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H21N3O4S/c1-15(25)22-17-10-12-18(13-11-17)29(27,28)24(2)14-21(26)23-20-9-5-7-16-6-3-4-8-19(16)20/h3-13H,14H2,1-2H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.075 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -5.3822	SlogP: 3.0574	Reactive groups: 0

Topological Properties
Globularity: 0.158817	Sterimol/B1: 2.12339	Sterimol/B2: 3.92527	Sterimol/B3: 5.16757
Sterimol/B4: 11.5283	Sterimol/L: 14.7793

Surface and Volume Properties
Accessible surface: 653.628	Positive charged surface: 385.338	Negative charged surface: 257.804	Volume: 375.125
Hydrophobic surface: 525.482	Hydrophilic surface: 128.146

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.