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ASINEX-ZINC04687369

 MMsINC code: MMs00359890
Type: Neutral
Formula: C10H16N4O4S
SMILES:   S(=O)(=O)(N(C)C)NCCNc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H16N4O4S/c1-13(2)19(17,18)12-8-7-11-9-3-5-10(6-4-9)14(15)16/h3-6,11-12H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.328 g/mol  logS: -1.5529  SlogP: 0.4027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381745  Sterimol/B1: 2.10385  Sterimol/B2: 3.44949  Sterimol/B3: 4.47371
  Sterimol/B4: 5.26031  Sterimol/L: 16.6972 
 
 Surface and Volume Properties
  Accessible surface: 510.132  Positive charged surface: 303.602  Negative charged surface: 206.53  Volume: 246
  Hydrophobic surface: 328.221  Hydrophilic surface: 181.911
 
 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: no related molecules available.