MMsINC Database Search


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MMsINC code: MMs02058538

Type: Neutral
Formula: C₁₄H₁₇NO₅S₂

SMILES:

S(=O)(=O)(C(CNS(=O)(=O)C)c1occc1)c1ccc(cc1)C

InChI:

InChI=1/C14H17NO5S2/c1-11-5-7-12(8-6-11)22(18,19)14(10-15-21(2,16)17)13-4-3-9-20-13/h3-9,14-15H,10H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.632 kcal/mol

Physical Properties
Molecular Weight: 343.424 g/mol	logS: -3.32742	SlogP: 1.74772	Reactive groups: 0

Topological Properties
Globularity: 0.0837238	Sterimol/B1: 3.42658	Sterimol/B2: 3.66399	Sterimol/B3: 4.33698
Sterimol/B4: 6.53029	Sterimol/L: 15.9144

Surface and Volume Properties
Accessible surface: 544.646	Positive charged surface: 276.478	Negative charged surface: 268.168	Volume: 291.5
Hydrophobic surface: 413.119	Hydrophilic surface: 131.527

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.