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ENAMINE-ZINC04516430

 MMsINC code: MMs01545259
Type: Neutral
Formula: C13H15N5O2S2
SMILES:   s1cccc1-c1nnc(SCC(=O)N2CCNC2=O)n1CC
InChI:   InChI=1/C13H15N5O2S2/c1-2-17-11(9-4-3-7-21-9)15-16-13(17)22-8-10(19)18-6-5-14-12(18)20/h3-4,7H,2,5-6,8H2,1H3,(H,14,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.428 g/mol  logS: -4.5799  SlogP: 1.9368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171343  Sterimol/B1: 2.11552  Sterimol/B2: 2.46888  Sterimol/B3: 3.42094
  Sterimol/B4: 7.02063  Sterimol/L: 18.131 
 
 Surface and Volume Properties
  Accessible surface: 549.304  Positive charged surface: 337.694  Negative charged surface: 211.611  Volume: 287.875
  Hydrophobic surface: 360.892  Hydrophilic surface: 188.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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
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Ions/Tautomers related molecules: no related molecules available.