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ASINEX-ZINC04475475

 MMsINC code: MMs00339461
Type: Neutral
Formula: C12H15N3O3S
SMILES:   S(CCN1CCOCC1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C12H15N3O3S/c1-2-10(17-6-1)11-13-14-12(18-11)19-9-5-15-3-7-16-8-4-15/h1-2,6H,3-5,7-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.336 g/mol  logS: -4.73187  SlogP: 1.7539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217241  Sterimol/B1: 2.99102  Sterimol/B2: 3.41336  Sterimol/B3: 3.426
  Sterimol/B4: 4.65415  Sterimol/L: 17.9634 
 
 Surface and Volume Properties
  Accessible surface: 516.679  Positive charged surface: 325.754  Negative charged surface: 190.925  Volume: 254.25
  Hydrophobic surface: 377.334  Hydrophilic surface: 139.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00339462
ASINEX-ZINC04475475