MMsINC Database Search


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MMsINC code: MMs03616967

Type: Neutral
Formula: C₁₂H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1c2ncccc2ccc1)C(C)C

InChI:

InChI=1/C12H14N2O2S/c1-9(2)17(15,16)14-11-7-3-5-10-6-4-8-13-12(10)11/h3-9,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3955 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -2.46582	SlogP: 2.3849	Reactive groups: 0

Topological Properties
Globularity: 0.139484	Sterimol/B1: 2.6161	Sterimol/B2: 2.99131	Sterimol/B3: 4.66615
Sterimol/B4: 6.69596	Sterimol/L: 12.3103

Surface and Volume Properties
Accessible surface: 437.43	Positive charged surface: 255.028	Negative charged surface: 176.657	Volume: 227.625
Hydrophobic surface: 315.052	Hydrophilic surface: 122.378

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.