MMsINC Database Search


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MMsINC code: MMs01638945

Type: Neutral
Formula: C₁₇H₁₅NOS

SMILES:

s1c2cc(C)c(cc2nc1\C=C\c1cc(O)ccc1)C

InChI:

InChI=1/C17H15NOS/c1-11-8-15-16(9-12(11)2)20-17(18-15)7-6-13-4-3-5-14(19)10-13/h3-10,19H,1-2H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1254 kcal/mol

Physical Properties
Molecular Weight: 281.379 g/mol	logS: -4.73498	SlogP: 4.78914	Reactive groups: 0

Topological Properties
Globularity: 0.00490338	Sterimol/B1: 2.16595	Sterimol/B2: 2.33218	Sterimol/B3: 2.59129
Sterimol/B4: 6.46399	Sterimol/L: 17.2471

Surface and Volume Properties
Accessible surface: 536.415	Positive charged surface: 284.96	Negative charged surface: 251.455	Volume: 276.125
Hydrophobic surface: 459.008	Hydrophilic surface: 77.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.