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PUBCHEM-ZINC05584532

 MMsINC code: MMs03314376
Type: Neutral
Formula: C14H22N4O2S
SMILES:   S(CCN1CCCCC1)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C14H22N4O2S/c1-2-20-13(19)11-10-16-14(17-12(11)15)21-9-8-18-6-4-3-5-7-18/h10H,2-9H2,1H3,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.422 g/mol  logS: -3.304  SlogP: 1.8135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243224  Sterimol/B1: 1.969  Sterimol/B2: 3.08518  Sterimol/B3: 3.38529
  Sterimol/B4: 8.42029  Sterimol/L: 17.4459 
 
 Surface and Volume Properties
  Accessible surface: 581.346  Positive charged surface: 452.676  Negative charged surface: 128.671  Volume: 296.125
  Hydrophobic surface: 397.613  Hydrophilic surface: 183.733
 
 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


MMs03314377
PUBCHEM-ZINC05584532