MMsINC Database Search


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MMsINC code: MMs02718100

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(N)cc1O)c1ccc(cc1)C

InChI:

InChI=1/C20H20N2O3S/c1-15-7-10-18(11-8-15)26(24,25)22(14-16-5-3-2-4-6-16)19-12-9-17(21)13-20(19)23/h2-13,23H,14,21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5477 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -4.72305	SlogP: 3.94472	Reactive groups: 0

Topological Properties
Globularity: 0.0779157	Sterimol/B1: 2.93607	Sterimol/B2: 4.68611	Sterimol/B3: 5.03412
Sterimol/B4: 7.65385	Sterimol/L: 15.7557

Surface and Volume Properties
Accessible surface: 591.526	Positive charged surface: 348.143	Negative charged surface: 243.383	Volume: 345
Hydrophobic surface: 458.077	Hydrophilic surface: 133.449

Pharmacophoric Properties
Hydrogen bond donors: 2	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.