MMsINC Database Search


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MMsINC code: MMs03488121

Type: Neutral
Formula: C₂₃H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1cc(ccc1OC)C)c1ccc(cc1)C

InChI:

InChI=1/C23H25N3O4S/c1-17-4-7-20(8-5-17)31(28,29)26(21-14-18(2)6-9-22(21)30-3)16-23(27)25-15-19-10-12-24-13-11-19/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)=102.86 kcal/mol

Physical Properties
Molecular Weight: 439.536 g/mol	logS: -4.80285	SlogP: 3.48514	Reactive groups: 0

Topological Properties
Globularity: 0.0951019	Sterimol/B1: 2.38475	Sterimol/B2: 3.96843	Sterimol/B3: 4.95314
Sterimol/B4: 10.8771	Sterimol/L: 17.4516

Surface and Volume Properties
Accessible surface: 711.806	Positive charged surface: 472.889	Negative charged surface: 238.916	Volume: 414.625
Hydrophobic surface: 605.901	Hydrophilic surface: 105.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.