logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC02835585

 MMsINC code: MMs00722675
Type: Neutral
Formula: C15H18BrN3O2S
SMILES:   Brc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NC=1SCCN=1
InChI:   InChI=1/C15H18BrN3O2S/c1-9(2)12(14(21)19-15-17-7-8-22-15)18-13(20)10-3-5-11(16)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,18,20)(H,17,19,21)/t12-/m0/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=64.5131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.298 g/mol  logS: -5.20348  SlogP: 2.4225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07727  Sterimol/B1: 2.40749  Sterimol/B2: 3.41637  Sterimol/B3: 3.90232
  Sterimol/B4: 8.14697  Sterimol/L: 17.6102 
 
 Surface and Volume Properties
  Accessible surface: 583.787  Positive charged surface: 318.389  Negative charged surface: 265.398  Volume: 314.625
  Hydrophobic surface: 428.702  Hydrophilic surface: 155.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.