MMsINC Database Search


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MMsINC code: MMs03436013

Type: Neutral
Formula: C₁₁H₁₂N₂O₃S

SMILES:

S1(=O)(=O)CC2N(c3ccccc3)C(=O)NC2C1

InChI:

InChI=1/C11H12N2O3S/c14-11-12-9-6-17(15,16)7-10(9)13(11)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,12,14)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7835 kcal/mol

Physical Properties
Molecular Weight: 252.294 g/mol	logS: -1.73105	SlogP: 0.3818	Reactive groups: 0

Topological Properties
Globularity: 0.0779303	Sterimol/B1: 3.28041	Sterimol/B2: 3.53096	Sterimol/B3: 3.56649
Sterimol/B4: 5.09164	Sterimol/L: 12.3748

Surface and Volume Properties
Accessible surface: 417.068	Positive charged surface: 222.185	Negative charged surface: 194.883	Volume: 210.75
Hydrophobic surface: 271.178	Hydrophilic surface: 145.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.