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MMsINC code: MMs02066969

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)c1ccccc1)C(=O)N1CCN(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H25N3O4S/c1-17-8-10-19(11-9-17)29(27,28)24(16-20(25)18-6-4-3-5-7-18)21(26)23-14-12-22(2)13-15-23/h3-11H,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.499 kcal/mol

Physical Properties
Molecular Weight: 415.514 g/mol	logS: -4.0592	SlogP: 2.23602	Reactive groups: 0

Topological Properties
Globularity: 0.171297	Sterimol/B1: 2.66338	Sterimol/B2: 5.05945	Sterimol/B3: 6.53642
Sterimol/B4: 7.03239	Sterimol/L: 15.9528

Surface and Volume Properties
Accessible surface: 651.116	Positive charged surface: 411.357	Negative charged surface: 239.759	Volume: 380.25
Hydrophobic surface: 562.991	Hydrophilic surface: 88.125

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02066970
IFLAB-ZINC04855298