MMsINC Database Search


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MMsINC code: MMs02037952

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(=O)(=O)(C(C)C)c1nc2c(n1CC(=O)N1CCCc3c1cccc3)cccc2

InChI:

InChI=1/C21H23N3O3S/c1-15(2)28(26,27)21-22-17-10-4-6-12-19(17)24(21)14-20(25)23-13-7-9-16-8-3-5-11-18(16)23/h3-6,8,10-12,15H,7,9,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4714 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -5.37152	SlogP: 3.46417	Reactive groups: 0

Topological Properties
Globularity: 0.165354	Sterimol/B1: 4.06476	Sterimol/B2: 4.33949	Sterimol/B3: 5.04945
Sterimol/B4: 8.84298	Sterimol/L: 14.5422

Surface and Volume Properties
Accessible surface: 638.355	Positive charged surface: 376.712	Negative charged surface: 261.643	Volume: 368.875
Hydrophobic surface: 528.759	Hydrophilic surface: 109.596

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.