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PUBCHEM-ZINC04379102

 MMsINC code: MMs03117866
Type: Neutral
Formula: C13H22N4O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CC)CCN(C)C)C
InChI:   InChI=1/C13H22N4O2S/c1-5-12(19)17(7-6-16(3)4)8-11(18)15-13-14-10(2)9-20-13/h9H,5-8H2,1-4H3,(H,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.411 g/mol  logS: -1.54533  SlogP: 1.19022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770732  Sterimol/B1: 2.28107  Sterimol/B2: 3.35948  Sterimol/B3: 3.64664
  Sterimol/B4: 8.89577  Sterimol/L: 16.2579 
 
 Surface and Volume Properties
  Accessible surface: 571.467  Positive charged surface: 417.86  Negative charged surface: 153.607  Volume: 292.625
  Hydrophobic surface: 455.402  Hydrophilic surface: 116.065
 
 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


MMs03117867
PUBCHEM-ZINC04379102