MMsINC Database Search


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MMsINC code: MMs01065608

Type: Neutral
Formula: C₂₁H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NC1CCCCCC1)c1ccc(cc1)CN1C(=O)c2c(nccc2)C1=O

InChI:

InChI=1/C21H23N3O4S/c25-20-18-8-5-13-22-19(18)21(26)24(20)14-15-9-11-17(12-10-15)29(27,28)23-16-6-3-1-2-4-7-16/h5,8-13,16,23H,1-4,6-7,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.823 kcal/mol

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -4.42175	SlogP: 3.1453	Reactive groups: 0

Topological Properties
Globularity: 0.0854328	Sterimol/B1: 3.52963	Sterimol/B2: 4.43637	Sterimol/B3: 5.15791
Sterimol/B4: 5.20322	Sterimol/L: 18.2396

Surface and Volume Properties
Accessible surface: 643.623	Positive charged surface: 397.692	Negative charged surface: 245.931	Volume: 373.375
Hydrophobic surface: 463.631	Hydrophilic surface: 179.992

Pharmacophoric Properties
Hydrogen bond donors: 1	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.