MMsINC Database Search


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MMsINC code: MMs01148107

Type: Neutral
Formula: C₂₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(NCc1c2c(ccnc2)c(cc1)-c1ccccc1C)c1ccc(OC)cc1

InChI:

InChI=1/C24H22N2O3S/c1-17-5-3-4-6-21(17)22-12-7-18(24-16-25-14-13-23(22)24)15-26-30(27,28)20-10-8-19(29-2)9-11-20/h3-14,16,26H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5378 kcal/mol

Physical Properties
Molecular Weight: 418.517 g/mol	logS: -6.56118	SlogP: 4.96372	Reactive groups: 0

Topological Properties
Globularity: 0.0718057	Sterimol/B1: 2.21957	Sterimol/B2: 2.40252	Sterimol/B3: 5.3584
Sterimol/B4: 7.1231	Sterimol/L: 19.6029

Surface and Volume Properties
Accessible surface: 673.272	Positive charged surface: 403.633	Negative charged surface: 261.748	Volume: 390.625
Hydrophobic surface: 564.707	Hydrophilic surface: 108.565

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: no related molecules available.