MMsINC Database Search


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MMsINC code: MMs01603911

Type: Neutral
Formula: C₂₀H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)CN1C(=O)C(NC1=O)(C)c1ccccc1)C

InChI:

InChI=1/C20H21N3O5S/c1-20(15-7-5-4-6-8-15)18(25)23(19(26)21-20)13-17(24)14-9-11-16(12-10-14)22(2)29(3,27)28/h4-12H,13H2,1-3H3,(H,21,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2282 kcal/mol

Physical Properties
Molecular Weight: 415.47 g/mol	logS: -4.14241	SlogP: 2.0438	Reactive groups: 0

Topological Properties
Globularity: 0.0527924	Sterimol/B1: 2.12109	Sterimol/B2: 3.6031	Sterimol/B3: 5.12444
Sterimol/B4: 6.2704	Sterimol/L: 19.3659

Surface and Volume Properties
Accessible surface: 654.105	Positive charged surface: 354.769	Negative charged surface: 299.336	Volume: 370.375
Hydrophobic surface: 462.846	Hydrophilic surface: 191.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.