MMsINC Database Search


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MMsINC code: MMs01054447

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃S₂

SMILES:

Clc1ccc(cc1)CNS(=O)(=O)c1cc2NC(=O)C(Sc2cc1)C

InChI:

InChI=1/C16H15ClN2O3S2/c1-10-16(20)19-14-8-13(6-7-15(14)23-10)24(21,22)18-9-11-2-4-12(17)5-3-11/h2-8,10,18H,9H2,1H3,(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2224 kcal/mol

Physical Properties
Molecular Weight: 382.892 g/mol	logS: -5.42459	SlogP: 3.5176	Reactive groups: 0

Topological Properties
Globularity: 0.0913597	Sterimol/B1: 2.50014	Sterimol/B2: 3.6315	Sterimol/B3: 4.60276
Sterimol/B4: 7.56233	Sterimol/L: 16.7869

Surface and Volume Properties
Accessible surface: 589.473	Positive charged surface: 265.101	Negative charged surface: 324.371	Volume: 317.125
Hydrophobic surface: 382.192	Hydrophilic surface: 207.281

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.