MMsINC Database Search


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MMsINC code: MMs01983471

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄S

SMILES:

Clc1cc(NC(=O)CCN2S(=O)(=O)c3c(cccc3)C2=O)ccc1C

InChI:

InChI=1/C17H15ClN2O4S/c1-11-6-7-12(10-14(11)18)19-16(21)8-9-20-17(22)13-4-2-3-5-15(13)25(20,23)24/h2-7,10H,8-9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0593 kcal/mol

Physical Properties
Molecular Weight: 378.836 g/mol	logS: -4.59958	SlogP: 2.82172	Reactive groups: 0

Topological Properties
Globularity: 0.0355792	Sterimol/B1: 3.32131	Sterimol/B2: 3.47937	Sterimol/B3: 4.14122
Sterimol/B4: 4.60495	Sterimol/L: 19.4316

Surface and Volume Properties
Accessible surface: 599.517	Positive charged surface: 288.16	Negative charged surface: 311.356	Volume: 319.5
Hydrophobic surface: 457.545	Hydrophilic surface: 141.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.