MMsINC Database Search


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MMsINC code: MMs01577807

Type: Neutral
Formula: C₁₆H₁₂ClFN₂O₂S

SMILES:

Clc1cc(F)ccc1NC(=O)C(Sc1oc2c(n1)cccc2)C

InChI:

InChI=1/C16H12ClFN2O2S/c1-9(15(21)19-12-7-6-10(18)8-11(12)17)23-16-20-13-4-2-3-5-14(13)22-16/h2-9H,1H3,(H,19,21)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9904 kcal/mol

Physical Properties
Molecular Weight: 350.801 g/mol	logS: -6.99094	SlogP: 4.7396	Reactive groups: 0

Topological Properties
Globularity: 0.0180564	Sterimol/B1: 2.43212	Sterimol/B2: 3.79661	Sterimol/B3: 4.13371
Sterimol/B4: 4.68126	Sterimol/L: 18.8004

Surface and Volume Properties
Accessible surface: 565.321	Positive charged surface: 254.072	Negative charged surface: 311.248	Volume: 295.5
Hydrophobic surface: 440.183	Hydrophilic surface: 125.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.