MMsINC Database Search


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MMsINC code: MMs02771882

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1ccc(cc1)C(C)C)c1ccccc1

InChI:

InChI=1/C23H25N3O3S/c1-18(2)20-8-10-21(11-9-20)26(30(28,29)22-6-4-3-5-7-22)17-23(27)25-16-19-12-14-24-15-13-19/h3-15,18H,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)=88.0085 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -5.30899	SlogP: 3.9831	Reactive groups: 0

Topological Properties
Globularity: 0.0779716	Sterimol/B1: 3.88358	Sterimol/B2: 3.96828	Sterimol/B3: 4.05906
Sterimol/B4: 10.6121	Sterimol/L: 17.506

Surface and Volume Properties
Accessible surface: 721.164	Positive charged surface: 458.239	Negative charged surface: 262.925	Volume: 405.5
Hydrophobic surface: 575.755	Hydrophilic surface: 145.409

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.