MMsINC Database Search


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MMsINC code: MMs03615963

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)NCc1ccncc1)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.158 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.82857	SlogP: 3.1117	Reactive groups: 0

Topological Properties
Globularity: 0.0577237	Sterimol/B1: 2.52913	Sterimol/B2: 2.91296	Sterimol/B3: 5.34937
Sterimol/B4: 9.24634	Sterimol/L: 16.8878

Surface and Volume Properties
Accessible surface: 681.646	Positive charged surface: 448.973	Negative charged surface: 232.674	Volume: 379
Hydrophobic surface: 554.012	Hydrophilic surface: 127.634

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.