MMsINC Database Search


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MMsINC code: MMs01762849

Type: Neutral
Formula: C₂₄H₂₂N₂O₃S

SMILES:

s1cccc1C(=O)N(CC1=Cc2c(NC1=O)cc(cc2)C)c1ccc(OCC)cc1

InChI:

InChI=1/C24H22N2O3S/c1-3-29-20-10-8-19(9-11-20)26(24(28)22-5-4-12-30-22)15-18-14-17-7-6-16(2)13-21(17)25-23(18)27/h4-14H,3,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.209 kcal/mol

Physical Properties
Molecular Weight: 418.517 g/mol	logS: -6.5413	SlogP: 5.13772	Reactive groups: 0

Topological Properties
Globularity: 0.0889095	Sterimol/B1: 2.48859	Sterimol/B2: 3.24312	Sterimol/B3: 5.01215
Sterimol/B4: 9.85044	Sterimol/L: 18.6283

Surface and Volume Properties
Accessible surface: 679.464	Positive charged surface: 419.99	Negative charged surface: 259.474	Volume: 393.375
Hydrophobic surface: 568.918	Hydrophilic surface: 110.546

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.