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MMsINC code: MMs01916302

Type: Ionized
Formula: C₁₇H₁₁ClNO₄S₂-

SMILES:

Clc1ccc(cc1)-c1oc(cc1)\C=C/1\SC(=S)N(C(C(=O)[O-])C)C\1=O

InChI:

InChI=1/C17H12ClNO4S2/c1-9(16(21)22)19-15(20)14(25-17(19)24)8-12-6-7-13(23-12)10-2-4-11(18)5-3-10/h2-9H,1H3,(H,21,22)/p-1/b14-8-/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4414 kcal/mol

Physical Properties
Molecular Weight: 392.863 g/mol	logS: -7.70249	SlogP: 2.9396	Reactive groups: 0

Topological Properties
Globularity: 0.0273131	Sterimol/B1: 2.2805	Sterimol/B2: 4.85839	Sterimol/B3: 5.45494
Sterimol/B4: 6.10778	Sterimol/L: 17.3369

Surface and Volume Properties
Accessible surface: 597.904	Positive charged surface: 222.787	Negative charged surface: 375.117	Volume: 325
Hydrophobic surface: 388.545	Hydrophilic surface: 209.359

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs01916301
IBS-ZINC05032431