MMsINC Database Search


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MMsINC code: MMs02617320

Type: Neutral
Formula: C₁₄H₁₅NO₂S

SMILES:

s1cc(c2c1cccc2)CC1CC(NC1)C(O)=O

InChI:

InChI=1/C14H15NO2S/c16-14(17)12-6-9(7-15-12)5-10-8-18-13-4-2-1-3-11(10)13/h1-4,8-9,12,15H,5-7H2,(H,16,17)/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3781 kcal/mol

Physical Properties
Molecular Weight: 261.345 g/mol	logS: -3.11006	SlogP: 2.50647	Reactive groups: 0

Topological Properties
Globularity: 0.0878242	Sterimol/B1: 2.55626	Sterimol/B2: 3.37696	Sterimol/B3: 3.60812
Sterimol/B4: 6.66265	Sterimol/L: 13.8685

Surface and Volume Properties
Accessible surface: 473.374	Positive charged surface: 273.195	Negative charged surface: 196.026	Volume: 245.625
Hydrophobic surface: 350.531	Hydrophilic surface: 122.843

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.