MMsINC Database Search


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

MMsINC code: MMs02625550

Type: Neutral
Formula: C₁₄H₉ClN₂O₃S

SMILES:

Clc1cc2c(N(C(=O)N)C(=O)C2C(=O)c2sccc2)cc1

InChI:

InChI=1/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,11H,(H2,16,20)/t11-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0212 kcal/mol

Physical Properties
Molecular Weight: 320.756 g/mol	logS: -4.51414	SlogP: 2.7933	Reactive groups: 0

Topological Properties
Globularity: 0.0647392	Sterimol/B1: 3.05345	Sterimol/B2: 4.00295	Sterimol/B3: 5.98007
Sterimol/B4: 6.22557	Sterimol/L: 13.3359

Surface and Volume Properties
Accessible surface: 492.062	Positive charged surface: 200.77	Negative charged surface: 291.292	Volume: 257.25
Hydrophobic surface: 345.409	Hydrophilic surface: 146.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02625551
PUBCHEM-ZINC00002129