MMsINC Database Search


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MMsINC code: MMs01610893

Type: Neutral
Formula: C₂₁H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(NC(=O)C)ccc1)c1ccc(cc1C)C

InChI:

InChI=1/C21H25N3O4S/c1-15-7-8-20(16(2)13-15)29(27,28)24-11-9-23(10-12-24)21(26)18-5-4-6-19(14-18)22-17(3)25/h4-8,13-14H,9-12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.252 kcal/mol

Physical Properties
Molecular Weight: 415.514 g/mol	logS: -4.1256	SlogP: 2.40854	Reactive groups: 0

Topological Properties
Globularity: 0.0953108	Sterimol/B1: 2.99787	Sterimol/B2: 3.39295	Sterimol/B3: 6.33783
Sterimol/B4: 7.38847	Sterimol/L: 18.3322

Surface and Volume Properties
Accessible surface: 665.697	Positive charged surface: 397.525	Negative charged surface: 268.172	Volume: 380
Hydrophobic surface: 531.712	Hydrophilic surface: 133.985

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.