MMsINC Database Search


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MMsINC code: MMs00885955

Type: Neutral
Formula: C₂₂H₂₄N₄O₄S

SMILES:

S(CC(=O)N1CCN(CC1)c1ccccc1)c1oc(nn1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H24N4O4S/c1-28-18-9-8-16(14-19(18)29-2)21-23-24-22(30-21)31-15-20(27)26-12-10-25(11-13-26)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.346 kcal/mol

Physical Properties
Molecular Weight: 440.524 g/mol	logS: -7.01298	SlogP: 3.1947	Reactive groups: 0

Topological Properties
Globularity: 0.0218112	Sterimol/B1: 2.97434	Sterimol/B2: 4.21987	Sterimol/B3: 4.68116
Sterimol/B4: 6.74013	Sterimol/L: 23.7076

Surface and Volume Properties
Accessible surface: 749.042	Positive charged surface: 505.024	Negative charged surface: 244.018	Volume: 405
Hydrophobic surface: 580.798	Hydrophilic surface: 168.244

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.