MMsINC Database Search


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MMsINC code: MMs02732672

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C21H21N3O3S/c1-24(2)28(26,27)20-9-5-18(6-10-20)21(25)23-19-7-3-16(4-8-19)15-17-11-13-22-14-12-17/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)=89.9032 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.12667	SlogP: 3.17497	Reactive groups: 0

Topological Properties
Globularity: 0.037321	Sterimol/B1: 2.19738	Sterimol/B2: 3.47826	Sterimol/B3: 4.36676
Sterimol/B4: 5.97594	Sterimol/L: 20.3322

Surface and Volume Properties
Accessible surface: 664.036	Positive charged surface: 439.398	Negative charged surface: 224.638	Volume: 370.625
Hydrophobic surface: 555.264	Hydrophilic surface: 108.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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.