MMsINC Database Search


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MMsINC code: MMs00077520

Type: Neutral
Formula: C₁₂H₁₂N₂O₂S

SMILES:

s1ccnc1NC(=O)Cc1ccccc1OC

InChI:

InChI=1/C12H12N2O2S/c1-16-10-5-3-2-4-9(10)8-11(15)14-12-13-6-7-17-12/h2-7H,8H2,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.679 kcal/mol

Physical Properties
Molecular Weight: 248.306 g/mol	logS: -2.93809	SlogP: 2.33287	Reactive groups: 0

Topological Properties
Globularity: 0.114647	Sterimol/B1: 2.3808	Sterimol/B2: 3.3882	Sterimol/B3: 4.07909
Sterimol/B4: 7.26471	Sterimol/L: 14.1147

Surface and Volume Properties
Accessible surface: 469.968	Positive charged surface: 312.295	Negative charged surface: 157.673	Volume: 227.625
Hydrophobic surface: 397.681	Hydrophilic surface: 72.287

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

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.