MMsINC Database Search


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MMsINC code: MMs01443356

Type: Neutral
Formula: C₂₁H₂₄N₂O₄S

SMILES:

S1(=O)(=O)CC(NC(=O)CN(C(=O)c2ccccc2-c2ccccc2)CC)CC1

InChI:

InChI=1/C21H24N2O4S/c1-2-23(14-20(24)22-17-12-13-28(26,27)15-17)21(25)19-11-7-6-10-18(19)16-8-4-3-5-9-16/h3-11,17H,2,12-15H2,1H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.271 kcal/mol

Physical Properties
Molecular Weight: 400.499 g/mol	logS: -4.81296	SlogP: 2.119	Reactive groups: 0

Topological Properties
Globularity: 0.133344	Sterimol/B1: 2.17575	Sterimol/B2: 3.92563	Sterimol/B3: 7.19666
Sterimol/B4: 7.884	Sterimol/L: 16.3854

Surface and Volume Properties
Accessible surface: 654.386	Positive charged surface: 377.014	Negative charged surface: 275.72	Volume: 372.375
Hydrophobic surface: 504.378	Hydrophilic surface: 150.008

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.