MMsINC Database Search


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

MMsINC code: MMs02410417

Type: Ionized
Formula: C₁₅H₁₄ClN₆O₂S-

SMILES:

Clc1ccc(cc1)C1N=C(N=C(N)N1c1ccc(S(=O)([O-])=[NH])cc1)N

InChI:

InChI=1/C15H14ClN6O2S/c16-10-3-1-9(2-4-10)13-20-14(17)21-15(18)22(13)11-5-7-12(8-6-11)25(19,23)24/h1-8,13H,(H5-,17,18,19,20,21,23,24)/q-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.32674 kcal/mol

Physical Properties
Molecular Weight: 377.836 g/mol	logS: -4.73501	SlogP: 1.5553	Reactive groups: 0

Topological Properties
Globularity: 0.179877	Sterimol/B1: 3.05057	Sterimol/B2: 4.82318	Sterimol/B3: 5.86099
Sterimol/B4: 6.84823	Sterimol/L: 14.7545

Surface and Volume Properties
Accessible surface: 572.521	Positive charged surface: 282.386	Negative charged surface: 290.135	Volume: 314.125
Hydrophobic surface: 304.833	Hydrophilic surface: 267.688

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	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:

Parent related molecule:

MMs02410416
NCID-ZINC04824902