MMsINC Database Search


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MMsINC code: MMs00181041

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc2ncn(c2cc1)-c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9304 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -5.70859	SlogP: 4.14332	Reactive groups: 0

Topological Properties
Globularity: 0.109292	Sterimol/B1: 2.21303	Sterimol/B2: 3.32768	Sterimol/B3: 6.26165
Sterimol/B4: 7.97643	Sterimol/L: 17.1269

Surface and Volume Properties
Accessible surface: 649.493	Positive charged surface: 386.495	Negative charged surface: 262.999	Volume: 359.75
Hydrophobic surface: 530.537	Hydrophilic surface: 118.956

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.