MMsINC Database Search


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MMsINC code: MMs01207991

Type: Neutral
Formula: C₁₇H₁₆ClNO₄S

SMILES:

Clc1cc(OS(=O)(=O)CCC)c(cc1)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C17H16ClNO4S/c1-3-8-24(20,21)23-16-10-12(18)5-6-13(16)17-19-14-9-11(2)4-7-15(14)22-17/h4-7,9-10H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.426 kcal/mol

Physical Properties
Molecular Weight: 365.837 g/mol	logS: -6.71121	SlogP: 4.57522	Reactive groups: 1

Topological Properties
Globularity: 0.0331006	Sterimol/B1: 2.45203	Sterimol/B2: 2.55444	Sterimol/B3: 3.71535
Sterimol/B4: 8.29593	Sterimol/L: 16.2888

Surface and Volume Properties
Accessible surface: 585.898	Positive charged surface: 302.387	Negative charged surface: 283.511	Volume: 314.625
Hydrophobic surface: 476.563	Hydrophilic surface: 109.335

Pharmacophoric Properties
Hydrogen bond donors: 0	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.