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PUBCHEM-ZINC02989901

MMsINC code: MMs02975922

Type: Ionized
Formula: C₂₁H₁₇ClNO₄S₂-

SMILES:

Clc1ccc(cc1C(=O)[O-])-c1oc(cc1)\C=C\1/SC(=S)N(C/1=O)C1CCCCC1

InChI:

InChI=1/C21H18ClNO4S2/c22-16-8-6-12(10-15(16)20(25)26)17-9-7-14(27-17)11-18-19(24)23(21(28)29-18)13-4-2-1-3-5-13/h6-11,13H,1-5H2,(H,25,26)/p-1/b18-11-

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6069 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 446.955 g/mol	logS: -8.81998	SlogP: 4.4974	Reactive groups: 0

Topological Properties
Globularity: 0.0318255	Sterimol/B1: 3.592	Sterimol/B2: 3.68687	Sterimol/B3: 5.28766
Sterimol/B4: 6.35387	Sterimol/L: 19.2069

Surface and Volume Properties
Accessible surface: 683.462	Positive charged surface: 305.215	Negative charged surface: 378.247	Volume: 384.875
Hydrophobic surface: 478.469	Hydrophilic surface: 204.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02975921
PUBCHEM-ZINC02989901