MMsINC Database Search


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MMsINC code: MMs02717968

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S₂

SMILES:

S(c1ccccc1NC(=O)c1ccc(N(S(=O)(=O)C)C)cc1)c1ccccc1

InChI:

InChI=1/C21H20N2O3S2/c1-23(28(2,25)26)17-14-12-16(13-15-17)21(24)22-19-10-6-7-11-20(19)27-18-8-4-3-5-9-18/h3-15H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.426 kcal/mol

Physical Properties
Molecular Weight: 412.534 g/mol	logS: -6.11369	SlogP: 4.4859	Reactive groups: 0

Topological Properties
Globularity: 0.0347123	Sterimol/B1: 3.07976	Sterimol/B2: 4.54364	Sterimol/B3: 5.782
Sterimol/B4: 5.78208	Sterimol/L: 18.6624

Surface and Volume Properties
Accessible surface: 661.229	Positive charged surface: 352.358	Negative charged surface: 308.871	Volume: 373.625
Hydrophobic surface: 544.01	Hydrophilic surface: 117.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.