MMsINC Database Search


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MMsINC code: MMs00132432

Type: Neutral
Formula: C₁₅H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NNC(=O)C1CC1

InChI:

InChI=1/C15H19N3O4S/c19-14(11-3-4-11)16-17-15(20)12-5-7-13(8-6-12)23(21,22)18-9-1-2-10-18/h5-8,11H,1-4,9-10H2,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3456 kcal/mol

Physical Properties
Molecular Weight: 337.4 g/mol	logS: -2.5903	SlogP: 0.6421	Reactive groups: 0

Topological Properties
Globularity: 0.0542263	Sterimol/B1: 2.30326	Sterimol/B2: 3.56485	Sterimol/B3: 4.87016
Sterimol/B4: 6.41989	Sterimol/L: 17.9957

Surface and Volume Properties
Accessible surface: 583.622	Positive charged surface: 352.997	Negative charged surface: 230.625	Volume: 301.75
Hydrophobic surface: 386.98	Hydrophilic surface: 196.642

Pharmacophoric Properties
Hydrogen bond donors: 2	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.