MMsINC Database Search


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MMsINC code: MMs02032381

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(Nc1cc(cnc1)C(=O)NCc1ccc(OC)cc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6696 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -4.22691	SlogP: 3.39582	Reactive groups: 0

Topological Properties
Globularity: 0.0572216	Sterimol/B1: 1.969	Sterimol/B2: 3.46342	Sterimol/B3: 4.07088
Sterimol/B4: 9.29209	Sterimol/L: 19.1376

Surface and Volume Properties
Accessible surface: 685.439	Positive charged surface: 433.439	Negative charged surface: 252	Volume: 373.75
Hydrophobic surface: 530.118	Hydrophilic surface: 155.321

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.