MMsINC Database Search


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MMsINC code: MMs00530101

Type: Neutral
Formula: C₁₂H₁₇ClN₂O₃S

SMILES:

ClCCNS(=O)(=O)c1ccc(cc1)CCNC(=O)C

InChI:

InChI=1/C12H17ClN2O3S/c1-10(16)14-8-6-11-2-4-12(5-3-11)19(17,18)15-9-7-13/h2-5,15H,6-9H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4079 kcal/mol

Physical Properties
Molecular Weight: 304.798 g/mol	logS: -2.2031	SlogP: 0.88227	Reactive groups: 1

Topological Properties
Globularity: 0.0497802	Sterimol/B1: 3.26607	Sterimol/B2: 3.97867	Sterimol/B3: 4.60106
Sterimol/B4: 5.07722	Sterimol/L: 17.4727

Surface and Volume Properties
Accessible surface: 544.203	Positive charged surface: 294.252	Negative charged surface: 249.952	Volume: 268.625
Hydrophobic surface: 333.93	Hydrophilic surface: 210.273

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