MMsINC Database Search


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MMsINC code: MMs02877087

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₄S₃

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1

InChI:

InChI=1/C16H17ClN2O4S3/c1-9(2)26(22,23)13-8-12(25-16(13)24-3)15(21)19-18-14(20)10-4-6-11(17)7-5-10/h4-9H,1-3H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8872 kcal/mol

Physical Properties
Molecular Weight: 432.973 g/mol	logS: -6.25213	SlogP: 3.3803	Reactive groups: 0

Topological Properties
Globularity: 0.0277865	Sterimol/B1: 2.41004	Sterimol/B2: 2.67957	Sterimol/B3: 5.44895
Sterimol/B4: 7.68241	Sterimol/L: 20.5026

Surface and Volume Properties
Accessible surface: 655.653	Positive charged surface: 286.156	Negative charged surface: 369.497	Volume: 357.125
Hydrophobic surface: 440.057	Hydrophilic surface: 215.596

Pharmacophoric Properties
Hydrogen bond donors: 2	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.