MMsINC Database Search


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MMsINC code: MMs01633203

Type: Neutral
Formula: C₂₁H₂₇N₃O₄S

SMILES:

S(=O)(=O)(NC(C(=O)N1CCN(CC1)c1ccccc1OC)C)c1ccc(cc1)C

InChI:

InChI=1/C21H27N3O4S/c1-16-8-10-18(11-9-16)29(26,27)22-17(2)21(25)24-14-12-23(13-15-24)19-6-4-5-7-20(19)28-3/h4-11,17,22H,12-15H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.225 kcal/mol

Physical Properties
Molecular Weight: 417.53 g/mol	logS: -4.01154	SlogP: 2.01922	Reactive groups: 0

Topological Properties
Globularity: 0.0788984	Sterimol/B1: 1.969	Sterimol/B2: 3.52774	Sterimol/B3: 4.41777
Sterimol/B4: 9.57374	Sterimol/L: 16.8026

Surface and Volume Properties
Accessible surface: 686.172	Positive charged surface: 447.588	Negative charged surface: 238.583	Volume: 393.25
Hydrophobic surface: 552.716	Hydrophilic surface: 133.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.