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COMGENEX-ZINC06687647

 MMsINC code: MMs01181997
Type: Neutral
Formula: C14H18N4OS2
SMILES:   s1ccnc1CN(C(=O)c1nnsc1)CC1CCCCC1
InChI:   InChI=1/C14H18N4OS2/c19-14(12-10-21-17-16-12)18(9-13-15-6-7-20-13)8-11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.457 g/mol  logS: -2.91593  SlogP: 3.4837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074599  Sterimol/B1: 3.05468  Sterimol/B2: 3.33436  Sterimol/B3: 3.59003
  Sterimol/B4: 7.44603  Sterimol/L: 14.1968 
 
 Surface and Volume Properties
  Accessible surface: 525.924  Positive charged surface: 368.393  Negative charged surface: 157.531  Volume: 290
  Hydrophobic surface: 473.708  Hydrophilic surface: 52.216
 
 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: no related molecules available.