MMsINC Database Search


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MMsINC code: MMs02145323

Type: Neutral
Formula: C₁₁H₁₂N₂O₃S₂

SMILES:

S1N(c2c(cc(S(=O)(=O)NC3CC3)cc2)C1=O)C

InChI:

InChI=1/C11H12N2O3S2/c1-13-10-5-4-8(6-9(10)11(14)17-13)18(15,16)12-7-2-3-7/h4-7,12H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0074 kcal/mol

Physical Properties
Molecular Weight: 284.36 g/mol	logS: -3.07922	SlogP: 1.3655	Reactive groups: 0

Topological Properties
Globularity: 0.138641	Sterimol/B1: 2.86438	Sterimol/B2: 4.37427	Sterimol/B3: 5.11365
Sterimol/B4: 5.3044	Sterimol/L: 13.4823

Surface and Volume Properties
Accessible surface: 467.853	Positive charged surface: 247.294	Negative charged surface: 220.559	Volume: 239
Hydrophobic surface: 294.248	Hydrophilic surface: 173.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.