MMsINC Database Search


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MMsINC code: MMs01262379

Type: Neutral
Formula: C₁₈H₂₃N₃O₅S₂

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1

InChI:

InChI=1/C18H23N3O5S2/c1-13(2)20-27(23,24)16-11-7-15(8-12-16)19-18(22)14-5-9-17(10-6-14)28(25,26)21(3)4/h5-13,20H,1-4H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.392 kcal/mol

Physical Properties
Molecular Weight: 425.53 g/mol	logS: -3.76083	SlogP: 1.8759	Reactive groups: 0

Topological Properties
Globularity: 0.0340557	Sterimol/B1: 2.71189	Sterimol/B2: 3.30364	Sterimol/B3: 4.59912
Sterimol/B4: 5.96872	Sterimol/L: 20.6818

Surface and Volume Properties
Accessible surface: 669.754	Positive charged surface: 398.58	Negative charged surface: 271.174	Volume: 372.5
Hydrophobic surface: 458.69	Hydrophilic surface: 211.064

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.