MMsINC Database Search


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MMsINC code: MMs00923238

Type: Neutral
Formula: C₁₂H₁₀N₂O₂S

SMILES:

s1cccc1CN1C(O)c2ncccc2C1=O

InChI:

InChI=1/C12H10N2O2S/c15-11-9-4-1-5-13-10(9)12(16)14(11)7-8-3-2-6-17-8/h1-6,12,16H,7H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.068 kcal/mol

Physical Properties
Molecular Weight: 246.29 g/mol	logS: -1.69496	SlogP: 2.1519	Reactive groups: 0

Topological Properties
Globularity: 0.135711	Sterimol/B1: 2.88315	Sterimol/B2: 3.32718	Sterimol/B3: 4.26919
Sterimol/B4: 5.60494	Sterimol/L: 12.7807

Surface and Volume Properties
Accessible surface: 440.795	Positive charged surface: 249.433	Negative charged surface: 191.362	Volume: 219.125
Hydrophobic surface: 340.116	Hydrophilic surface: 100.679

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.