MMsINC Database Search


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MMsINC code: MMs03146124

Type: Neutral
Formula: C₂₂H₂₁N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C22H21N3O3S/c1-15-6-5-11-25-14-20(23-22(15)25)17-7-4-8-18(13-17)24-29(26,27)19-9-10-21(28-3)16(2)12-19/h4-14,24H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3338 kcal/mol

Physical Properties
Molecular Weight: 407.494 g/mol	logS: -4.90054	SlogP: 4.55552	Reactive groups: 0

Topological Properties
Globularity: 0.176369	Sterimol/B1: 3.24895	Sterimol/B2: 3.85815	Sterimol/B3: 6.48797
Sterimol/B4: 8.19543	Sterimol/L: 15.639

Surface and Volume Properties
Accessible surface: 678.227	Positive charged surface: 407.299	Negative charged surface: 270.928	Volume: 378
Hydrophobic surface: 572.168	Hydrophilic surface: 106.059

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.