MMsINC Database Search


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MMsINC code: MMs00235854

Type: Neutral
Formula: C₂₁H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C)c1cc(ccc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8499 kcal/mol

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

Topological Properties
Globularity: 0.120526	Sterimol/B1: 3.59156	Sterimol/B2: 5.26134	Sterimol/B3: 5.39969
Sterimol/B4: 7.57441	Sterimol/L: 16.5527

Surface and Volume Properties
Accessible surface: 674.988	Positive charged surface: 428.626	Negative charged surface: 246.362	Volume: 379.875
Hydrophobic surface: 540.457	Hydrophilic surface: 134.531

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.