MMsINC Database Search


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MMsINC code: MMs01577751

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₂S

SMILES:

Clc1cc(NC(=O)C(Sc2oc3c(n2)cccc3)C)ccc1

InChI:

InChI=1/C16H13ClN2O2S/c1-10(15(20)18-12-6-4-5-11(17)9-12)22-16-19-13-7-2-3-8-14(13)21-16/h2-10H,1H3,(H,18,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3839 kcal/mol

Physical Properties
Molecular Weight: 332.811 g/mol	logS: -6.69596	SlogP: 4.6005	Reactive groups: 0

Topological Properties
Globularity: 0.0180141	Sterimol/B1: 2.43574	Sterimol/B2: 3.57326	Sterimol/B3: 3.79309
Sterimol/B4: 4.68311	Sterimol/L: 18.6355

Surface and Volume Properties
Accessible surface: 568.75	Positive charged surface: 269.789	Negative charged surface: 298.961	Volume: 292
Hydrophobic surface: 438.551	Hydrophilic surface: 130.199

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.