MMsINC Database Search


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MMsINC code: MMs01240630

Type: Neutral
Formula: C₂₃H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NCCc1c2c([nH]c1)cccc2)c1c2c3c(ccc2)C(=O)N(c3cc1)CC

InChI:

InChI=1/C23H21N3O3S/c1-2-26-20-10-11-21(17-7-5-8-18(22(17)20)23(26)27)30(28,29)25-13-12-15-14-24-19-9-4-3-6-16(15)19/h3-11,14,24-25H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3467 kcal/mol

Physical Properties
Molecular Weight: 419.505 g/mol	logS: -5.76572	SlogP: 3.82217	Reactive groups: 0

Topological Properties
Globularity: 0.136344	Sterimol/B1: 2.45065	Sterimol/B2: 4.24921	Sterimol/B3: 5.0482
Sterimol/B4: 9.05627	Sterimol/L: 16.6249

Surface and Volume Properties
Accessible surface: 675.658	Positive charged surface: 377.399	Negative charged surface: 284.749	Volume: 384.25
Hydrophobic surface: 491.825	Hydrophilic surface: 183.833

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.