MMsINC Database Search


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MMsINC code: MMs02059864

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S₂

SMILES:

Clc1ccc(cc1)C(=O)NCC1N(S(=O)(=O)c2sccc2)CCC1

InChI:

InChI=1/C16H17ClN2O3S2/c17-13-7-5-12(6-8-13)16(20)18-11-14-3-1-9-19(14)24(21,22)15-4-2-10-23-15/h2,4-8,10,14H,1,3,9,11H2,(H,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7127 kcal/mol

Physical Properties
Molecular Weight: 384.908 g/mol	logS: -4.49059	SlogP: 2.9846	Reactive groups: 0

Topological Properties
Globularity: 0.133604	Sterimol/B1: 3.12995	Sterimol/B2: 3.67318	Sterimol/B3: 5.36049
Sterimol/B4: 5.74093	Sterimol/L: 17.8039

Surface and Volume Properties
Accessible surface: 585.8	Positive charged surface: 270.306	Negative charged surface: 315.494	Volume: 326.625
Hydrophobic surface: 503.1	Hydrophilic surface: 82.7

Pharmacophoric Properties
Hydrogen bond donors: 1	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.