MMsINC Database Search


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MMsINC code: MMs01648224

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₂S₃

SMILES:

Clc1sc(S(=O)(=O)N2CCN(CC2)C(=S)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C16H18ClN3O2S3/c1-12-2-4-13(5-3-12)18-16(23)19-8-10-20(11-9-19)25(21,22)15-7-6-14(17)24-15/h2-7H,8-11H2,1H3,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.002 kcal/mol

Physical Properties
Molecular Weight: 415.99 g/mol	logS: -6.117	SlogP: 3.41322	Reactive groups: 0

Topological Properties
Globularity: 0.0574835	Sterimol/B1: 3.66695	Sterimol/B2: 4.22217	Sterimol/B3: 4.51786
Sterimol/B4: 5.28882	Sterimol/L: 19.367

Surface and Volume Properties
Accessible surface: 629.872	Positive charged surface: 305.155	Negative charged surface: 324.716	Volume: 349.875
Hydrophobic surface: 517.849	Hydrophilic surface: 112.023

Pharmacophoric Properties
Hydrogen bond donors: 1	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.