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MMsINC code: MMs01463765

Type: Neutral
Formula: C₂₁H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(C(=O)N2CCc3c2cccc3)c(N2CCCC2)cc1

InChI:

InChI=1/C21H25N3O3S/c1-22(2)28(26,27)17-9-10-20(23-12-5-6-13-23)18(15-17)21(25)24-14-11-16-7-3-4-8-19(16)24/h3-4,7-10,15H,5-6,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.493 kcal/mol

Physical Properties
Molecular Weight: 399.515 g/mol	logS: -3.8261	SlogP: 2.73997	Reactive groups: 0

Topological Properties
Globularity: 0.0914444	Sterimol/B1: 2.32321	Sterimol/B2: 2.59918	Sterimol/B3: 4.58364
Sterimol/B4: 11.3607	Sterimol/L: 15.0197

Surface and Volume Properties
Accessible surface: 631.112	Positive charged surface: 446.458	Negative charged surface: 184.654	Volume: 372.75
Hydrophobic surface: 546.956	Hydrophilic surface: 84.156

Pharmacophoric Properties
Hydrogen bond donors: 0	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.