MMsINC Database Search


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MMsINC code: MMs00204409

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

s1ccnc1N(Cc1cc(OC)c(OC)cc1)C(=O)CCC(=O)N1CCCCC1

InChI:

InChI=1/C21H27N3O4S/c1-27-17-7-6-16(14-18(17)28-2)15-24(21-22-10-13-29-21)20(26)9-8-19(25)23-11-4-3-5-12-23/h6-7,10,13-14H,3-5,8-9,11-12,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2373 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -3.40558	SlogP: 3.7526	Reactive groups: 0

Topological Properties
Globularity: 0.0618953	Sterimol/B1: 1.97968	Sterimol/B2: 2.53986	Sterimol/B3: 5.60491
Sterimol/B4: 10.901	Sterimol/L: 18.2418

Surface and Volume Properties
Accessible surface: 691.178	Positive charged surface: 537.109	Negative charged surface: 154.069	Volume: 395.25
Hydrophobic surface: 609.322	Hydrophilic surface: 81.856

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: no related molecules available.