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PUBCHEM-ZINC05853898

 MMsINC code: MMs03418492
Type: Neutral
Formula: C9H17N5OS
SMILES:   S(=O)(C)c1nc(nc(n1)NCC)NC(C)C
InChI:   InChI=1/C9H17N5OS/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)16(4)15/h6H,5H2,1-4H3,(H2,10,11,12,13,14)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-38.5948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.335 g/mol  logS: -3.12014  SlogP: 0.8611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793042  Sterimol/B1: 2.31439  Sterimol/B2: 3.41008  Sterimol/B3: 3.5259
  Sterimol/B4: 8.06419  Sterimol/L: 14.3091 
 
 Surface and Volume Properties
  Accessible surface: 492.051  Positive charged surface: 358.352  Negative charged surface: 133.699  Volume: 231
  Hydrophobic surface: 286.592  Hydrophilic surface: 205.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.