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


PUBCHEM-ZINC06585541

 MMsINC code: MMs03809877
Type: Neutral
Formula: C10H13N5O2S
SMILES:   S1CC(CC1n1c2N=C(NC(=O)c2nc1)N)CO
InChI:   InChI=1/C10H13N5O2S/c11-10-13-8-7(9(17)14-10)12-4-15(8)6-1-5(2-16)3-18-6/h4-6,16H,1-3H2,(H3,11,13,14,17)/t5-,6+/m1/s1

Download   format file 
Drug Similarity  |  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)=19.0226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.313 g/mol  logS: -2.19808  SlogP: -0.0878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957341  Sterimol/B1: 2.22809  Sterimol/B2: 3.46893  Sterimol/B3: 4.07261
  Sterimol/B4: 6.15236  Sterimol/L: 13.2036 
 
 Surface and Volume Properties
  Accessible surface: 457.482  Positive charged surface: 316.353  Negative charged surface: 141.129  Volume: 226.375
  Hydrophobic surface: 182.608  Hydrophilic surface: 274.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.