MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01736403

Type: Ionized
Formula: C₁₀H₈ClN₂O₃S-

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C10H9ClN2O3S/c1-5(14)12-10(17)13-8-4-6(9(15)16)2-3-7(8)11/h2-4H,1H3,(H,15,16)(H2,12,13,14,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1598 kcal/mol

Physical Properties
Molecular Weight: 271.704 g/mol	logS: -4.02196	SlogP: 0.5364	Reactive groups: 0

Topological Properties
Globularity: 0.036633	Sterimol/B1: 2.49166	Sterimol/B2: 4.70971	Sterimol/B3: 4.84956
Sterimol/B4: 5.33562	Sterimol/L: 14.0985

Surface and Volume Properties
Accessible surface: 461.404	Positive charged surface: 175.987	Negative charged surface: 285.417	Volume: 221.5
Hydrophobic surface: 247.265	Hydrophilic surface: 214.139

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01736402
IBS-ZINC00464648