MMsINC Database Search


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MMsINC code: MMs01610077

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₃S₂

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)c2sccc2C)cc1

InChI:

InChI=1/C16H17ClN2O3S2/c1-12-6-11-23-15(12)16(20)18-7-9-19(10-8-18)24(21,22)14-4-2-13(17)3-5-14/h2-6,11H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2007 kcal/mol

Physical Properties
Molecular Weight: 384.908 g/mol	logS: -3.98319	SlogP: 2.85662	Reactive groups: 0

Topological Properties
Globularity: 0.137179	Sterimol/B1: 1.969	Sterimol/B2: 4.19648	Sterimol/B3: 4.88271
Sterimol/B4: 6.64952	Sterimol/L: 16.1996

Surface and Volume Properties
Accessible surface: 583.846	Positive charged surface: 281.433	Negative charged surface: 302.414	Volume: 327.375
Hydrophobic surface: 504.199	Hydrophilic surface: 79.647

Pharmacophoric Properties
Hydrogen bond donors: 0	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.