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ASINEX-ZINC04911497

 MMsINC code: MMs00403836
Type: Neutral
Formula: C13H22N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCCn1ccnc1)C
InChI:   InChI=1/C13H22N4O3S/c1-21(19,20)17-8-3-12(4-9-17)13(18)15-5-2-7-16-10-6-14-11-16/h6,10-12H,2-5,7-9H2,1H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.10066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.41 g/mol  logS: -0.45035  SlogP: 0.3274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584942  Sterimol/B1: 2.05084  Sterimol/B2: 2.64027  Sterimol/B3: 5.27073
  Sterimol/B4: 5.45628  Sterimol/L: 17.6979 
 
 Surface and Volume Properties
  Accessible surface: 563.136  Positive charged surface: 406.335  Negative charged surface: 156.801  Volume: 289
  Hydrophobic surface: 420.226  Hydrophilic surface: 142.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.