MMsINC Database Search


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MMsINC code: MMs00162984

Type: Neutral
Formula: C₂₃H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1cccc(C)c1C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.583 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -5.06586	SlogP: 3.78496	Reactive groups: 0

Topological Properties
Globularity: 0.0908181	Sterimol/B1: 2.24398	Sterimol/B2: 3.15594	Sterimol/B3: 5.50427
Sterimol/B4: 9.89132	Sterimol/L: 18.2305

Surface and Volume Properties
Accessible surface: 694.326	Positive charged surface: 426.363	Negative charged surface: 267.963	Volume: 402.125
Hydrophobic surface: 591.693	Hydrophilic surface: 102.633

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.