MMsINC Database Search


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MMsINC code: MMs02811117

Type: Neutral
Formula: C₁₂H₁₁NO₃S

SMILES:

S1C(CC(=O)Cc2ccccc2)C(=O)NC1=O

InChI:

InChI=1/C12H11NO3S/c14-9(6-8-4-2-1-3-5-8)7-10-11(15)13-12(16)17-10/h1-5,10H,6-7H2,(H,13,15,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5203 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -3.38974	SlogP: 1.53987	Reactive groups: 1

Topological Properties
Globularity: 0.0670993	Sterimol/B1: 2.42638	Sterimol/B2: 3.76793	Sterimol/B3: 4.14015
Sterimol/B4: 4.16842	Sterimol/L: 14.1121

Surface and Volume Properties
Accessible surface: 454.965	Positive charged surface: 238.416	Negative charged surface: 216.549	Volume: 219.5
Hydrophobic surface: 268.318	Hydrophilic surface: 186.647

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.