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PUBCHEM-ZINC01530737

 MMsINC code: MMs02813379
Type: Neutral
Formula: C12H21N5O2S2
SMILES:   s1cc(nc1CN(C)C)CSCCN\C(\NC)=C\[N+](=O)[O-]
InChI:   InChI=1/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6-

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Potential Energy
Epot(MMFF94)=81.2284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.465 g/mol  logS: -1.76481  SlogP: 1.8553  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0593982  Sterimol/B1: 2.79283  Sterimol/B2: 3.61311  Sterimol/B3: 4.9624
  Sterimol/B4: 7.24356  Sterimol/L: 17.1182 
 
 Surface and Volume Properties
  Accessible surface: 606.601  Positive charged surface: 439.165  Negative charged surface: 167.435  Volume: 306.25
  Hydrophobic surface: 434.518  Hydrophilic surface: 172.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02813380
PUBCHEM-ZINC01530737