MMsINC Database Search


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MMsINC code: MMs01005994

Type: Neutral
Formula: C₂₂H₂₂N₄OS

SMILES:

s1cccc1Cn1c2ncccc2nc1CCC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C22H22N4OS/c1-15-11-16(2)13-17(12-15)24-21(27)8-7-20-25-19-6-3-9-23-22(19)26(20)14-18-5-4-10-28-18/h3-6,9-13H,7-8,14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3229 kcal/mol

Physical Properties
Molecular Weight: 390.511 g/mol	logS: -5.94512	SlogP: 4.99561	Reactive groups: 0

Topological Properties
Globularity: 0.0906966	Sterimol/B1: 2.45566	Sterimol/B2: 4.69994	Sterimol/B3: 6.68777
Sterimol/B4: 6.94207	Sterimol/L: 18.2688

Surface and Volume Properties
Accessible surface: 688.362	Positive charged surface: 420.549	Negative charged surface: 267.813	Volume: 378.375
Hydrophobic surface: 610.23	Hydrophilic surface: 78.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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.