MMsINC Database Search


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MMsINC code: MMs00988548

Type: Neutral
Formula: C₁₁H₁₅NO₃S₂

SMILES:

s1c2c(cc1C(=O)NC(CC)C)CS(=O)(=O)C2

InChI:

InChI=1/C11H15NO3S2/c1-3-7(2)12-11(13)9-4-8-5-17(14,15)6-10(8)16-9/h4,7H,3,5-6H2,1-2H3,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0016 kcal/mol

Physical Properties
Molecular Weight: 273.377 g/mol	logS: -2.55392	SlogP: 2.2376	Reactive groups: 0

Topological Properties
Globularity: 0.0715324	Sterimol/B1: 2.3422	Sterimol/B2: 2.45967	Sterimol/B3: 4.41451
Sterimol/B4: 5.66223	Sterimol/L: 14.9346

Surface and Volume Properties
Accessible surface: 480.978	Positive charged surface: 270.861	Negative charged surface: 210.117	Volume: 240.25
Hydrophobic surface: 323.596	Hydrophilic surface: 157.382

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