MMsINC Database Search


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MMsINC code: MMs00059359

Type: Neutral
Formula: C₁₄H₉Cl₂NO₂S

SMILES:

Clc1cc(ccc1Cl)Cn1c2c(scc2)cc1C(O)=O

InChI:

InChI=1/C14H9Cl2NO2S/c15-9-2-1-8(5-10(9)16)7-17-11-3-4-20-13(11)6-12(17)14(18)19/h1-6H,7H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.062 kcal/mol

Physical Properties
Molecular Weight: 326.203 g/mol	logS: -4.55014	SlogP: 5.0225	Reactive groups: 0

Topological Properties
Globularity: 0.146406	Sterimol/B1: 3.49645	Sterimol/B2: 3.79131	Sterimol/B3: 4.84963
Sterimol/B4: 6.43875	Sterimol/L: 13.2132

Surface and Volume Properties
Accessible surface: 487.979	Positive charged surface: 173.192	Negative charged surface: 314.787	Volume: 264.75
Hydrophobic surface: 396.988	Hydrophilic surface: 90.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00059360
ASINEX-ZINC00024091