MMsINC Database Search


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MMsINC code: MMs02007681

Type: Neutral
Formula: C₁₈H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(C(=O)NC(=O)NC(C)C)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C18H21N3O4S/c1-13(2)19-17(22)20-18(23)21(15-7-5-4-6-8-15)26(24,25)16-11-9-14(3)10-12-16/h4-13H,1-3H3,(H2,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8057 kcal/mol

Physical Properties
Molecular Weight: 375.449 g/mol	logS: -4.72602	SlogP: 3.01792	Reactive groups: 0

Topological Properties
Globularity: 0.108177	Sterimol/B1: 2.2445	Sterimol/B2: 3.54774	Sterimol/B3: 5.02955
Sterimol/B4: 10.4778	Sterimol/L: 15.2505

Surface and Volume Properties
Accessible surface: 619.729	Positive charged surface: 352.872	Negative charged surface: 266.856	Volume: 340.375
Hydrophobic surface: 467.445	Hydrophilic surface: 152.284

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.