MMsINC Database Search


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MMsINC code: MMs02765811

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccc(cc1)CC)c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O3S/c1-3-19-8-10-21(11-9-19)26(30(28,29)22-12-6-18(2)7-13-22)17-23(27)25-16-20-5-4-14-24-15-20/h4-15H,3,16-17H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3549 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -5.26769	SlogP: 3.73049	Reactive groups: 0

Topological Properties
Globularity: 0.0968644	Sterimol/B1: 2.49871	Sterimol/B2: 2.84993	Sterimol/B3: 5.18336
Sterimol/B4: 12.6215	Sterimol/L: 17.4607

Surface and Volume Properties
Accessible surface: 722.468	Positive charged surface: 461.876	Negative charged surface: 260.591	Volume: 406.75
Hydrophobic surface: 594.11	Hydrophilic surface: 128.358

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.