MMsINC Database Search


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MMsINC code: MMs03173423

Type: Neutral
Formula: C₂₁H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C21H25N3O3S/c1-3-24(4-2)28(26,27)19-11-9-18(10-12-19)21(25)22-14-16-23-15-13-17-7-5-6-8-20(17)23/h5-13,15H,3-4,14,16H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1655 kcal/mol

Physical Properties
Molecular Weight: 399.515 g/mol	logS: -4.07724	SlogP: 3.3682	Reactive groups: 0

Topological Properties
Globularity: 0.0399431	Sterimol/B1: 2.44687	Sterimol/B2: 3.74288	Sterimol/B3: 4.05615
Sterimol/B4: 6.48162	Sterimol/L: 20.8604

Surface and Volume Properties
Accessible surface: 678.53	Positive charged surface: 396.116	Negative charged surface: 276.187	Volume: 383.375
Hydrophobic surface: 525.977	Hydrophilic surface: 152.553

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.