MMsINC Database Search


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

MMsINC code: MMs02134591

Type: Neutral
Formula: C₁₄H₁₅ClN₂S

SMILES:

Clc1cc(NC(=S)NC2C3CC(C2)C=C3)ccc1

InChI:

InChI=1/C14H15ClN2S/c15-11-2-1-3-12(8-11)16-14(18)17-13-7-9-4-5-10(13)6-9/h1-5,8-10,13H,6-7H2,(H2,16,17,18)/t9-,10+,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8951 kcal/mol

Physical Properties
Molecular Weight: 278.807 g/mol	logS: -4.09912	SlogP: 3.591	Reactive groups: 0

Topological Properties
Globularity: 0.0686428	Sterimol/B1: 2.51211	Sterimol/B2: 3.25038	Sterimol/B3: 3.71987
Sterimol/B4: 5.49336	Sterimol/L: 14.9922

Surface and Volume Properties
Accessible surface: 491.255	Positive charged surface: 277.433	Negative charged surface: 213.822	Volume: 260
Hydrophobic surface: 391.226	Hydrophilic surface: 100.029

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.