MMsINC Database Search


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MMsINC code: MMs01307234

Type: Neutral
Formula: C₁₉H₂₃N₃O₅S₂

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2)cc1

InChI:

InChI=1/C19H23N3O5S2/c1-21(2)28(24,25)18-7-5-6-15(14-18)19(23)20-16-8-10-17(11-9-16)29(26,27)22-12-3-4-13-22/h5-11,14H,3-4,12-13H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8042 kcal/mol

Physical Properties
Molecular Weight: 437.541 g/mol	logS: -3.73437	SlogP: 1.9737	Reactive groups: 0

Topological Properties
Globularity: 0.0489998	Sterimol/B1: 2.24553	Sterimol/B2: 3.97856	Sterimol/B3: 4.2395
Sterimol/B4: 7.51447	Sterimol/L: 20.2235

Surface and Volume Properties
Accessible surface: 688.033	Positive charged surface: 433.509	Negative charged surface: 254.525	Volume: 381.125
Hydrophobic surface: 536.386	Hydrophilic surface: 151.647

Pharmacophoric Properties
Hydrogen bond donors: 1	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.