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ASINEX-ZINC04909724

 MMsINC code: MMs00403176
Type: Ionized
Formula: C12H19N4O2S+
SMILES:   s1ccnc1NC(=O)C[NH+]1CCC(NC(=O)C)CC1
InChI:   InChI=1/C12H18N4O2S/c1-9(17)14-10-2-5-16(6-3-10)8-11(18)15-12-13-4-7-19-12/h4,7,10H,2-3,5-6,8H2,1H3,(H,14,17)(H,13,15,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.376 g/mol  logS: -1.66415  SlogP: -0.735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489264  Sterimol/B1: 2.49155  Sterimol/B2: 3.27078  Sterimol/B3: 3.60702
  Sterimol/B4: 5.72177  Sterimol/L: 17.6873 
 
 Surface and Volume Properties
  Accessible surface: 531.893  Positive charged surface: 368.784  Negative charged surface: 163.109  Volume: 264.125
  Hydrophobic surface: 384.745  Hydrophilic surface: 147.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00403175
ASINEX-ZINC04909724