MMsINC Database Search


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MMsINC code: MMs03010631

Type: Neutral
Formula: C₂₅H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C25H27N3O3S/c1-4-27(5-2)32(30,31)20-14-11-18(12-15-20)25(29)26-19-13-16-24-22(17-19)21-9-7-8-10-23(21)28(24)6-3/h7-17H,4-6H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1772 kcal/mol

Physical Properties
Molecular Weight: 449.575 g/mol	logS: -6.28065	SlogP: 5.3636	Reactive groups: 0

Topological Properties
Globularity: 0.02978	Sterimol/B1: 2.23177	Sterimol/B2: 3.89441	Sterimol/B3: 4.68514
Sterimol/B4: 8.25353	Sterimol/L: 20.7202

Surface and Volume Properties
Accessible surface: 728.338	Positive charged surface: 419.399	Negative charged surface: 298.716	Volume: 430.75
Hydrophobic surface: 574.613	Hydrophilic surface: 153.725

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.