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NANOSIN-ZINC02025445

 MMsINC code: MMs02201573
Type: Neutral
Formula: C6H7N7OS
SMILES:   S=C(Nc1[nH]c2N=C(NC(=O)c2n1)N)N
InChI:   InChI=1/C6H7N7OS/c7-4-10-2-1(3(14)12-4)9-6(11-2)13-5(8)15/h(H7,7,8,9,10,11,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.236 g/mol  logS: -2.99317  SlogP: -1.2452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000358515  Sterimol/B1: 2.31108  Sterimol/B2: 2.35492  Sterimol/B3: 3.8623
  Sterimol/B4: 4.27915  Sterimol/L: 13.2958 
 
 Surface and Volume Properties
  Accessible surface: 388.689  Positive charged surface: 244.129  Negative charged surface: 144.56  Volume: 174.875
  Hydrophobic surface: 26.8229  Hydrophilic surface: 361.8661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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.