MMsINC Database Search


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MMsINC code: MMs00712990

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

s1c2c(CCCC2)c(C(=O)NCC)c1NC(=O)c1ccc(OCC=C)cc1

InChI:

InChI=1/C21H24N2O3S/c1-3-13-26-15-11-9-14(10-12-15)19(24)23-21-18(20(25)22-4-2)16-7-5-6-8-17(16)27-21/h3,9-12H,1,4-8,13H2,2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8324 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -5.42864	SlogP: 4.19364	Reactive groups: 0

Topological Properties
Globularity: 0.0239203	Sterimol/B1: 2.14553	Sterimol/B2: 2.4908	Sterimol/B3: 4.67501
Sterimol/B4: 9.74129	Sterimol/L: 20.2423

Surface and Volume Properties
Accessible surface: 683.733	Positive charged surface: 434.362	Negative charged surface: 249.371	Volume: 369.625
Hydrophobic surface: 523.351	Hydrophilic surface: 160.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.