MMsINC Database Search


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MMsINC code: MMs01005816

Type: Neutral
Formula: C₂₃H₂₂N₄OS

SMILES:

S(C)c1cc(NC(=O)CCc2nc3cccnc3n2Cc2ccccc2)ccc1

InChI:

InChI=1/C23H22N4OS/c1-29-19-10-5-9-18(15-19)25-22(28)13-12-21-26-20-11-6-14-24-23(20)27(21)16-17-7-3-2-4-8-17/h2-11,14-15H,12-13,16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8528 kcal/mol

Physical Properties
Molecular Weight: 402.522 g/mol	logS: -6.21201	SlogP: 5.03917	Reactive groups: 0

Topological Properties
Globularity: 0.0497686	Sterimol/B1: 3.14525	Sterimol/B2: 5.03646	Sterimol/B3: 5.93515
Sterimol/B4: 6.02364	Sterimol/L: 19.9691

Surface and Volume Properties
Accessible surface: 698.658	Positive charged surface: 417.547	Negative charged surface: 281.111	Volume: 390.375
Hydrophobic surface: 580.311	Hydrophilic surface: 118.347

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.