MMsINC Database Search


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

MMsINC code: MMs02871788

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₂S

SMILES:

Clc1ccc(S(=O)(=O)N\N=C\c2cn[nH]c2-c2ccc(cc2)CC)cc1

InChI:

InChI=1/C18H17ClN4O2S/c1-2-13-3-5-14(6-4-13)18-15(11-20-22-18)12-21-23-26(24,25)17-9-7-16(19)8-10-17/h3-12,23H,2H2,1H3,(H,20,22)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9758 kcal/mol

Physical Properties
Molecular Weight: 388.879 g/mol	logS: -6.06729	SlogP: 3.60487	Reactive groups: 0

Topological Properties
Globularity: 0.07786	Sterimol/B1: 3.84896	Sterimol/B2: 4.7121	Sterimol/B3: 4.89321
Sterimol/B4: 6.70911	Sterimol/L: 18.6711

Surface and Volume Properties
Accessible surface: 647.121	Positive charged surface: 328.956	Negative charged surface: 318.165	Volume: 344.75
Hydrophobic surface: 455.421	Hydrophilic surface: 191.7

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.