MMsINC Database Search


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MMsINC code: MMs00481108

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCc1ccc(cc1)C)C

InChI:

InChI=1/C21H24N2O4S/c1-15-7-9-16(10-8-15)13-22-20(24)19(11-12-28(2,26)27)23-14-17-5-3-4-6-18(17)21(23)25/h3-10,19H,11-14H2,1-2H3,(H,22,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1411 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -4.27475	SlogP: 2.60332	Reactive groups: 0

Topological Properties
Globularity: 0.0733492	Sterimol/B1: 3.51014	Sterimol/B2: 4.30412	Sterimol/B3: 4.49627
Sterimol/B4: 7.25034	Sterimol/L: 19.0791

Surface and Volume Properties
Accessible surface: 694.398	Positive charged surface: 395.292	Negative charged surface: 299.107	Volume: 378.625
Hydrophobic surface: 561.606	Hydrophilic surface: 132.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.