MMsINC Database Search


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MMsINC code: MMs00399947

Type: Neutral
Formula: C₂₃H₂₀N₄OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1ncc(cc1)-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C23H20N4OS/c1-15-6-8-18-19(12-15)26-23(25-18)17-7-9-21(24-13-17)29-14-22(28)27-11-10-16-4-2-3-5-20(16)27/h2-9,12-13H,10-11,14H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.857 kcal/mol

Physical Properties
Molecular Weight: 400.506 g/mol	logS: -7.11299	SlogP: 4.61469	Reactive groups: 0

Topological Properties
Globularity: 0.00436473	Sterimol/B1: 2.38239	Sterimol/B2: 2.51261	Sterimol/B3: 3.58505
Sterimol/B4: 8.30854	Sterimol/L: 20.2283

Surface and Volume Properties
Accessible surface: 683.091	Positive charged surface: 409.416	Negative charged surface: 273.675	Volume: 379.125
Hydrophobic surface: 572.137	Hydrophilic surface: 110.954

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.