MMsINC Database Search


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MMsINC code: MMs02144313

Type: Neutral
Formula: C₁₁H₁₀N₂O₂S

SMILES:

S=C1NC(=O)C(N1C(=O)C)c1ccccc1

InChI:

InChI=1/C11H10N2O2S/c1-7(14)13-9(10(15)12-11(13)16)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1394 kcal/mol

Physical Properties
Molecular Weight: 234.279 g/mol	logS: -3.45034	SlogP: 1.0864	Reactive groups: 0

Topological Properties
Globularity: 0.208909	Sterimol/B1: 2.47566	Sterimol/B2: 3.1347	Sterimol/B3: 4.17823
Sterimol/B4: 6.79916	Sterimol/L: 11.7375

Surface and Volume Properties
Accessible surface: 407.277	Positive charged surface: 200.505	Negative charged surface: 206.772	Volume: 207.625
Hydrophobic surface: 242.599	Hydrophilic surface: 164.678

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.