MMsINC Database Search


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MMsINC code: MMs01003492

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC=C)c1ccccc1)c1cc2CC(N(c2cc1)C(=O)CC)C

InChI:

InChI=1/C21H24N2O3S/c1-4-13-22(18-9-7-6-8-10-18)27(25,26)19-11-12-20-17(15-19)14-16(3)23(20)21(24)5-2/h4,6-12,15-16H,1,5,13-14H2,2-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7544 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -4.43484	SlogP: 3.75547	Reactive groups: 0

Topological Properties
Globularity: 0.0953398	Sterimol/B1: 2.63387	Sterimol/B2: 4.09101	Sterimol/B3: 4.37055
Sterimol/B4: 7.7261	Sterimol/L: 15.4087

Surface and Volume Properties
Accessible surface: 645.114	Positive charged surface: 389.729	Negative charged surface: 255.385	Volume: 369
Hydrophobic surface: 482.386	Hydrophilic surface: 162.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.