MMsINC Database Search


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MMsINC code: MMs01065607

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NC(CC)(C)C)c1ccc(cc1)CCN1C(=O)c2c(nccc2)C1=O

InChI:

InChI=1/C20H23N3O4S/c1-4-20(2,3)22-28(26,27)15-9-7-14(8-10-15)11-13-23-18(24)16-6-5-12-21-17(16)19(23)25/h5-10,12,22H,4,11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3716 kcal/mol

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -3.68026	SlogP: 2.38717	Reactive groups: 0

Topological Properties
Globularity: 0.0581811	Sterimol/B1: 2.03728	Sterimol/B2: 2.74509	Sterimol/B3: 5.00765
Sterimol/B4: 7.46933	Sterimol/L: 19.2332

Surface and Volume Properties
Accessible surface: 634.033	Positive charged surface: 375.769	Negative charged surface: 258.265	Volume: 364.75
Hydrophobic surface: 414.413	Hydrophilic surface: 219.62

Pharmacophoric Properties
Hydrogen bond donors: 1	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.