MMsINC Database Search


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MMsINC code: MMs01065613

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCCCC1C)c1ccc(cc1)CN1C(=O)c2c(nccc2)C1=O

InChI:

InChI=1/C20H21N3O4S/c1-14-5-2-3-12-23(14)28(26,27)16-9-7-15(8-10-16)13-22-19(24)17-6-4-11-21-18(17)20(22)25/h4,6-11,14H,2-3,5,12-13H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6038 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -3.59233	SlogP: 2.7073	Reactive groups: 0

Topological Properties
Globularity: 0.0606506	Sterimol/B1: 2.34161	Sterimol/B2: 3.81425	Sterimol/B3: 4.47914
Sterimol/B4: 6.42843	Sterimol/L: 18.6952

Surface and Volume Properties
Accessible surface: 621.833	Positive charged surface: 384.106	Negative charged surface: 237.727	Volume: 354.875
Hydrophobic surface: 458.034	Hydrophilic surface: 163.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.