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ASINEX-ZINC04838432

 MMsINC code: MMs00376692
Type: Ionized
Formula: C12H19N4O3S+
SMILES:   s1ccnc1NC(=O)C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C12H18N4O3S/c17-10(11(18)15-12-14-3-9-20-12)13-2-1-4-16-5-7-19-8-6-16/h3,9H,1-2,4-8H2,(H,13,17)(H,14,15,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.375 g/mol  logS: -1.59766  SlogP: -1.497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396474  Sterimol/B1: 2.2722  Sterimol/B2: 4.07053  Sterimol/B3: 4.2158
  Sterimol/B4: 5.45455  Sterimol/L: 17.8824 
 
 Surface and Volume Properties
  Accessible surface: 548.943  Positive charged surface: 400.249  Negative charged surface: 148.694  Volume: 274.5
  Hydrophobic surface: 387.192  Hydrophilic surface: 161.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00376691
ASINEX-ZINC04838432