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PUBCHEM-ZINC06092635

 MMsINC code: MMs03538769
Type: Neutral
Formula: C9H12N4O2S
SMILES:   S(\C(=N/c1ccc([N+](=O)[O-])cc1)\N)CCN
InChI:   InChI=1/C9H12N4O2S/c10-5-6-16-9(11)12-7-1-3-8(4-2-7)13(14)15/h1-4H,5-6,10H2,(H2,11,12)

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Potential Energy
Epot(MMFF94)=43.0956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.287 g/mol  logS: -3.31716  SlogP: 1.2329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737231  Sterimol/B1: 2.33085  Sterimol/B2: 3.46095  Sterimol/B3: 4.21942
  Sterimol/B4: 5.57961  Sterimol/L: 14.2875 
 
 Surface and Volume Properties
  Accessible surface: 446.909  Positive charged surface: 260.126  Negative charged surface: 186.783  Volume: 210.5
  Hydrophobic surface: 208.669  Hydrophilic surface: 238.24
 
 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


MMs03538770
PUBCHEM-ZINC06092635