MMsINC Database Search


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MMsINC code: MMs00076340

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

S1c2c(NC(=O)C1CC(=O)NC)cccc2

InChI:

InChI=1/C11H12N2O2S/c1-12-10(14)6-9-11(15)13-7-4-2-3-5-8(7)16-9/h2-5,9H,6H2,1H3,(H,12,14)(H,13,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2575 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -2.8117	SlogP: 1.2355	Reactive groups: 0

Topological Properties
Globularity: 0.101977	Sterimol/B1: 2.73407	Sterimol/B2: 3.46424	Sterimol/B3: 4.32366
Sterimol/B4: 6.49711	Sterimol/L: 12.629

Surface and Volume Properties
Accessible surface: 429.955	Positive charged surface: 271.96	Negative charged surface: 157.994	Volume: 213
Hydrophobic surface: 289.38	Hydrophilic surface: 140.575

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.