MMsINC Database Search


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MMsINC code: MMs00212440

Type: Ionized
Formula: C₁₇H₁₃ClN₃O₂S-

SMILES:

Clc1cc(-n2c(nnc2SCC(=O)[O-])-c2cc(ccc2)C)ccc1

InChI:

InChI=1/C17H14ClN3O2S/c1-11-4-2-5-12(8-11)16-19-20-17(24-10-15(22)23)21(16)14-7-3-6-13(18)9-14/h2-9H,10H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2732 kcal/mol

Physical Properties
Molecular Weight: 358.829 g/mol	logS: -7.47455	SlogP: 2.73812	Reactive groups: 0

Topological Properties
Globularity: 0.0886298	Sterimol/B1: 2.55225	Sterimol/B2: 3.33371	Sterimol/B3: 4.6729
Sterimol/B4: 8.30909	Sterimol/L: 15.8276

Surface and Volume Properties
Accessible surface: 580.787	Positive charged surface: 253.966	Negative charged surface: 326.821	Volume: 314.375
Hydrophobic surface: 421.366	Hydrophilic surface: 159.421

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:

MMs00212439
ASINEX-ZINC00900418