MMsINC Database Search


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MMsINC code: MMs01207610

Type: Neutral
Formula: C₂₁H₁₆ClNO₄S

SMILES:

Clc1cc(ccc1OS(=O)(=O)c1ccc(cc1)C)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C21H16ClNO4S/c1-13-3-7-16(8-4-13)28(24,25)27-19-10-6-15(12-17(19)22)21-23-18-11-14(2)5-9-20(18)26-21/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.72 kcal/mol

Physical Properties
Molecular Weight: 413.881 g/mol	logS: -8.48001	SlogP: 5.53274	Reactive groups: 0

Topological Properties
Globularity: 0.0282825	Sterimol/B1: 2.0562	Sterimol/B2: 2.98412	Sterimol/B3: 4.15022
Sterimol/B4: 9.09032	Sterimol/L: 17.8514

Surface and Volume Properties
Accessible surface: 631.882	Positive charged surface: 325.917	Negative charged surface: 305.965	Volume: 354.125
Hydrophobic surface: 522.711	Hydrophilic surface: 109.171

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.