MMsINC Database Search


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MMsINC code: MMs00160004

Type: Neutral
Formula: C₂₄H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC1=Cc2c(NC1=O)c(ccc2)C)Cc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C24H23N3O3S/c1-17-8-10-22(11-9-17)31(29,30)27(15-19-6-4-12-25-14-19)16-21-13-20-7-3-5-18(2)23(20)26-24(21)28/h3-14H,15-16H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0351 kcal/mol

Physical Properties
Molecular Weight: 433.532 g/mol	logS: -5.07683	SlogP: 4.19144	Reactive groups: 0

Topological Properties
Globularity: 0.130267	Sterimol/B1: 2.56796	Sterimol/B2: 2.83069	Sterimol/B3: 5.3517
Sterimol/B4: 11.5006	Sterimol/L: 15.8456

Surface and Volume Properties
Accessible surface: 659.571	Positive charged surface: 399.364	Negative charged surface: 260.207	Volume: 406.625
Hydrophobic surface: 557.987	Hydrophilic surface: 101.584

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.