MMsINC Database Search


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MMsINC code: MMs00235859

Type: Neutral
Formula: C₂₁H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H23N3O4S/c1-14-3-8-18-19(13-14)23-20(22-18)15-9-11-24(12-10-15)29(26,27)17-6-4-16(5-7-17)21(25)28-2/h3-8,13,15H,9-12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6509 kcal/mol

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -4.66192	SlogP: 3.22622	Reactive groups: 0

Topological Properties
Globularity: 0.0340775	Sterimol/B1: 2.57809	Sterimol/B2: 2.96169	Sterimol/B3: 4.77206
Sterimol/B4: 6.25986	Sterimol/L: 22.6985

Surface and Volume Properties
Accessible surface: 685.689	Positive charged surface: 436.006	Negative charged surface: 249.683	Volume: 376.5
Hydrophobic surface: 553.456	Hydrophilic surface: 132.233

Pharmacophoric Properties
Hydrogen bond donors: 2	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.