MMsINC Database Search


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

MMsINC code: MMs00590182

Type: Neutral
Formula: C₁₆H₁₇ClN₂OS

SMILES:

Clc1cc(NC(=O)c2c3CCC(Cc3sc2N)C)ccc1

InChI:

InChI=1/C16H17ClN2OS/c1-9-5-6-12-13(7-9)21-15(18)14(12)16(20)19-11-4-2-3-10(17)8-11/h2-4,8-9H,5-7,18H2,1H3,(H,19,20)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.523 kcal/mol

Physical Properties
Molecular Weight: 320.844 g/mol	logS: -5.37908	SlogP: 4.36074	Reactive groups: 0

Topological Properties
Globularity: 0.0639606	Sterimol/B1: 3.15407	Sterimol/B2: 3.51958	Sterimol/B3: 4.31507
Sterimol/B4: 7.34347	Sterimol/L: 15.5402

Surface and Volume Properties
Accessible surface: 546.369	Positive charged surface: 302.464	Negative charged surface: 243.906	Volume: 291.5
Hydrophobic surface: 435.987	Hydrophilic surface: 110.382

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs00590183
CHEMBRIDGE-ZINC00130347