MMsINC Database Search


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MMsINC code: MMs01127314

Type: Neutral
Formula: C₂₁H₂₇N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc(C(=O)N2CCCCC2)c(N(C)C)cc1)Cc1ccccc1

InChI:

InChI=1/C21H27N3O3S/c1-23(2)20-12-11-18(15-19(20)21(25)24-13-7-4-8-14-24)22-28(26,27)16-17-9-5-3-6-10-17/h3,5-6,9-12,15,22H,4,7-8,13-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.056 kcal/mol

Physical Properties
Molecular Weight: 401.531 g/mol	logS: -3.71246	SlogP: 3.587	Reactive groups: 0

Topological Properties
Globularity: 0.0778659	Sterimol/B1: 2.26387	Sterimol/B2: 3.05309	Sterimol/B3: 4.91377
Sterimol/B4: 8.32534	Sterimol/L: 18.3545

Surface and Volume Properties
Accessible surface: 663.684	Positive charged surface: 464.602	Negative charged surface: 199.082	Volume: 380.25
Hydrophobic surface: 565.406	Hydrophilic surface: 98.278

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.