MMsINC Database Search


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MMsINC code: MMs01603318

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)Cc1ccncc1)c1cc(NC(=O)C)c(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4251 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -4.16479	SlogP: 3.44017	Reactive groups: 0

Topological Properties
Globularity: 0.145229	Sterimol/B1: 1.98142	Sterimol/B2: 4.54586	Sterimol/B3: 5.05813
Sterimol/B4: 9.309	Sterimol/L: 17.2128

Surface and Volume Properties
Accessible surface: 671.968	Positive charged surface: 449.825	Negative charged surface: 222.143	Volume: 374.5
Hydrophobic surface: 524.221	Hydrophilic surface: 147.747

Pharmacophoric Properties
Hydrogen bond donors: 2	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.