MMsINC Database Search


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MMsINC code: MMs03653839

Type: Neutral
Formula: C₁₇H₁₅NO₃S

SMILES:

S(=O)(=O)(\C(=C/c1ccccc1OCC)\C#N)c1ccccc1

InChI:

InChI=1/C17H15NO3S/c1-2-21-17-11-7-6-8-14(17)12-16(13-18)22(19,20)15-9-4-3-5-10-15/h3-12H,2H2,1H3/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0119 kcal/mol

Physical Properties
Molecular Weight: 313.377 g/mol	logS: -4.6198	SlogP: 3.42368	Reactive groups: 0

Topological Properties
Globularity: 0.183576	Sterimol/B1: 2.10378	Sterimol/B2: 4.50245	Sterimol/B3: 4.91898
Sterimol/B4: 8.43234	Sterimol/L: 13.4407

Surface and Volume Properties
Accessible surface: 541.091	Positive charged surface: 296.488	Negative charged surface: 244.603	Volume: 291.125
Hydrophobic surface: 414.041	Hydrophilic surface: 127.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.