MMsINC Database Search


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MMsINC code: MMs00793958

Type: Neutral
Formula: C₁₇H₁₄ClNO₅S

SMILES:

Clc1ccccc1CSCC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O

InChI:

InChI=1/C17H14ClNO5S/c18-14-4-2-1-3-10(14)8-25-9-15(20)19-13-6-11(16(21)22)5-12(7-13)17(23)24/h1-7H,8-9H2,(H,19,20)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.145 kcal/mol

Physical Properties
Molecular Weight: 379.82 g/mol	logS: -5.01984	SlogP: 3.8747	Reactive groups: 0

Topological Properties
Globularity: 0.0360124	Sterimol/B1: 2.43231	Sterimol/B2: 4.4833	Sterimol/B3: 5.81251
Sterimol/B4: 5.98083	Sterimol/L: 19.1619

Surface and Volume Properties
Accessible surface: 624.178	Positive charged surface: 322.942	Negative charged surface: 301.236	Volume: 321
Hydrophobic surface: 356.508	Hydrophilic surface: 267.67

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00793959
CHEMBRIDGE-ZINC04825657