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NANOSIN-ZINC02026659

 MMsINC code: MMs02201703
Type: Tautomer
Formula: C7H13N5S
SMILES:   S(CCCN)c1nc(N)cc(n1)N
InChI:   InChI=1/C7H13N5S/c8-2-1-3-13-7-11-5(9)4-6(10)12-7/h4H,1-3,8H2,(H4,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.4052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.282 g/mol  logS: -1.86829  SlogP: 0.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165176  Sterimol/B1: 2.30619  Sterimol/B2: 2.48856  Sterimol/B3: 4.02136
  Sterimol/B4: 4.39731  Sterimol/L: 14.1376 
 
 Surface and Volume Properties
  Accessible surface: 412.201  Positive charged surface: 305.044  Negative charged surface: 107.157  Volume: 184.5
  Hydrophobic surface: 131.808  Hydrophilic surface: 280.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02201702
NANOSIN-ZINC02026659