MMsINC Database Search


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MMsINC code: MMs02041217

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccc(OC)cc1)CCNC(=O)c1cc(ccc1)C

InChI:

InChI=1/C21H27N3O4S/c1-17-4-3-5-18(16-17)21(25)22-10-15-29(26,27)24-13-11-23(12-14-24)19-6-8-20(28-2)9-7-19/h3-9,16H,10-15H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.844 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -3.80994	SlogP: 1.88542	Reactive groups: 0

Topological Properties
Globularity: 0.0257561	Sterimol/B1: 3.39105	Sterimol/B2: 3.75237	Sterimol/B3: 3.95303
Sterimol/B4: 4.62849	Sterimol/L: 24.9356

Surface and Volume Properties
Accessible surface: 721.075	Positive charged surface: 474.604	Negative charged surface: 246.471	Volume: 392.625
Hydrophobic surface: 601.129	Hydrophilic surface: 119.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.