MMsINC Database Search


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MMsINC code: MMs03767055

Type: Ionized
Formula: C₈H₉ClNO₃S-

SMILES:

Clc1cc(NC(S(=O)(=O)[O-])C)ccc1

InChI:

InChI=1/C8H10ClNO3S/c1-6(14(11,12)13)10-8-4-2-3-7(9)5-8/h2-6,10H,1H3,(H,11,12,13)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7413 kcal/mol

Physical Properties
Molecular Weight: 234.683 g/mol	logS: -2.21564	SlogP: 1.6431	Reactive groups: 0

Topological Properties
Globularity: 0.108586	Sterimol/B1: 2.28206	Sterimol/B2: 2.95225	Sterimol/B3: 4.76318
Sterimol/B4: 5.71551	Sterimol/L: 11.5719

Surface and Volume Properties
Accessible surface: 401.397	Positive charged surface: 154.124	Negative charged surface: 247.272	Volume: 189
Hydrophobic surface: 267.151	Hydrophilic surface: 134.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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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Parent related molecule:

MMs03767054
PUBCHEM-ZINC06494167