MMsINC Database Search


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MMsINC code: MMs00945591

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1OC)C)c1cc2[nH]c(nc2cc1)-c1ccccc1

InChI:

InChI=1/C21H19N3O3S/c1-14-8-11-20(27-2)19(12-14)24-28(25,26)16-9-10-17-18(13-16)23-21(22-17)15-6-4-3-5-7-15/h3-13,24H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.053 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -6.67638	SlogP: 4.34772	Reactive groups: 0

Topological Properties
Globularity: 0.171724	Sterimol/B1: 2.4295	Sterimol/B2: 3.56741	Sterimol/B3: 6.45238
Sterimol/B4: 9.00258	Sterimol/L: 16.087

Surface and Volume Properties
Accessible surface: 639.542	Positive charged surface: 368.106	Negative charged surface: 271.437	Volume: 358.375
Hydrophobic surface: 526.287	Hydrophilic surface: 113.255

Pharmacophoric Properties
Hydrogen bond donors: 3	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.