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MMsINC code: MMs01011147

Type: Neutral
Formula: C₂₂H₂₂N₄O₂S

SMILES:

S1c2cc(ccc2-n2cc(nc12)-c1ccccc1)C(=O)NCCN1CCOCC1

InChI:

InChI=1/C22H22N4O2S/c27-21(23-8-9-25-10-12-28-13-11-25)17-6-7-19-20(14-17)29-22-24-18(15-26(19)22)16-4-2-1-3-5-16/h1-7,14-15H,8-13H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.126 kcal/mol

Physical Properties
Molecular Weight: 406.51 g/mol	logS: -5.64344	SlogP: 3.0659	Reactive groups: 0

Topological Properties
Globularity: 0.00947369	Sterimol/B1: 3.10637	Sterimol/B2: 3.11242	Sterimol/B3: 3.31711
Sterimol/B4: 6.94105	Sterimol/L: 22.9206

Surface and Volume Properties
Accessible surface: 702.399	Positive charged surface: 436.055	Negative charged surface: 266.344	Volume: 382.625
Hydrophobic surface: 598.77	Hydrophilic surface: 103.629

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

MMs01011148
CHEMDIV-ZINC06748777