MMsINC Database Search


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MMsINC code: MMs01271032

Type: Neutral
Formula: C₂₄H₁₇N₃O₄S

SMILES:

S1C=CN2C1=NC(=CC2=O)COc1nc2c(cc3OCCOc3c2)c(c1)-c1ccccc1

InChI:

InChI=1/C24H17N3O4S/c28-23-10-16(25-24-27(23)6-9-32-24)14-31-22-12-17(15-4-2-1-3-5-15)18-11-20-21(13-19(18)26-22)30-8-7-29-20/h1-6,9-13H,7-8,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.173 kcal/mol

Physical Properties
Molecular Weight: 443.483 g/mol	logS: -6.9202	SlogP: 4.3519	Reactive groups: 0

Topological Properties
Globularity: 0.0387284	Sterimol/B1: 2.38653	Sterimol/B2: 3.64563	Sterimol/B3: 4.50755
Sterimol/B4: 11.1445	Sterimol/L: 19.5733

Surface and Volume Properties
Accessible surface: 705.992	Positive charged surface: 394.805	Negative charged surface: 302.719	Volume: 390.375
Hydrophobic surface: 534.769	Hydrophilic surface: 171.223

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.