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PUBCHEM-ZINC02961756

 MMsINC code: MMs02967810
Type: Ionized
Formula: C16H17N4O4S2+
SMILES:   s1c2c(NC(=S)N(CC[NH+]3CCOCC3)C2=O)c2cc([N+](=O)[O-])ccc12
InChI:   InChI=1/C16H16N4O4S2/c21-15-14-13(11-9-10(20(22)23)1-2-12(11)26-14)17-16(25)19(15)4-3-18-5-7-24-8-6-18/h1-2,9H,3-8H2,(H,17,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.468 g/mol  logS: -5.67543  SlogP: 0.8772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329268  Sterimol/B1: 3.1264  Sterimol/B2: 3.4934  Sterimol/B3: 3.78135
  Sterimol/B4: 6.37658  Sterimol/L: 18.8828 
 
 Surface and Volume Properties
  Accessible surface: 601.398  Positive charged surface: 322.132  Negative charged surface: 273.701  Volume: 332.25
  Hydrophobic surface: 366.186  Hydrophilic surface: 235.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs02967809
PUBCHEM-ZINC02961756