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MMsINC code: MMs01397162

Type: Tautomer
Formula: C₂₅H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C25H27N3O3S/c1-26(23-12-6-3-7-13-23)32(30,31)24-14-8-11-22(19-24)25(29)28-17-15-27(16-18-28)20-21-9-4-2-5-10-21/h2-14,19H,15-18,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.525 kcal/mol

Physical Properties
Molecular Weight: 449.575 g/mol	logS: -4.97707	SlogP: 3.7361	Reactive groups: 0

Topological Properties
Globularity: 0.129302	Sterimol/B1: 2.17467	Sterimol/B2: 5.13373	Sterimol/B3: 6.69075
Sterimol/B4: 7.53588	Sterimol/L: 17.1069

Surface and Volume Properties
Accessible surface: 723.731	Positive charged surface: 444.023	Negative charged surface: 279.709	Volume: 428.875
Hydrophobic surface: 627.995	Hydrophilic surface: 95.736

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs01397161
ENAMINE-ZINC03363323