MMsINC Database Search


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MMsINC code: MMs00850404

Type: Neutral
Formula: C₁₄H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NCCC(C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C14H18N2O2S/c1-11(2)8-10-16-19(17,18)13-7-3-5-12-6-4-9-15-14(12)13/h3-7,9,11,16H,8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.14 kcal/mol

Physical Properties
Molecular Weight: 278.376 g/mol	logS: -3.37082	SlogP: 2.5592	Reactive groups: 0

Topological Properties
Globularity: 0.103097	Sterimol/B1: 3.08534	Sterimol/B2: 4.47996	Sterimol/B3: 5.27945
Sterimol/B4: 5.59238	Sterimol/L: 13.3075

Surface and Volume Properties
Accessible surface: 483.304	Positive charged surface: 287.305	Negative charged surface: 190.503	Volume: 261.5
Hydrophobic surface: 356.133	Hydrophilic surface: 127.171

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.