MMsINC Database Search


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MMsINC code: MMs00347897

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂S

SMILES:

Clc1cc(NC(=O)C(CC)C)ccc1NC(=O)c1sccc1

InChI:

InChI=1/C16H17ClN2O2S/c1-3-10(2)15(20)18-11-6-7-13(12(17)9-11)19-16(21)14-5-4-8-22-14/h4-10H,3H2,1-2H3,(H,18,20)(H,19,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8106 kcal/mol

Physical Properties
Molecular Weight: 336.843 g/mol	logS: -5.02404	SlogP: 4.6384	Reactive groups: 0

Topological Properties
Globularity: 0.0201403	Sterimol/B1: 2.53932	Sterimol/B2: 3.74509	Sterimol/B3: 4.1565
Sterimol/B4: 4.45441	Sterimol/L: 19.2619

Surface and Volume Properties
Accessible surface: 578.644	Positive charged surface: 292.368	Negative charged surface: 286.276	Volume: 304.25
Hydrophobic surface: 471.08	Hydrophilic surface: 107.564

Pharmacophoric Properties
Hydrogen bond donors: 2	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.