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PUBCHEM-ZINC06616317

 MMsINC code: MMs03821563
Type: Neutral
Formula: C14H22N4O2S
SMILES:   s1cc(nc1C1NCCC1)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C14H22N4O2S/c1-8(2)6-10(12(15)19)17-13(20)11-7-21-14(18-11)9-4-3-5-16-9/h7-10,16H,3-6H2,1-2H3,(H2,15,19)(H,17,20)/t9-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.422 g/mol  logS: -2.51624  SlogP: 1.2929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945012  Sterimol/B1: 2.74327  Sterimol/B2: 3.85162  Sterimol/B3: 5.14939
  Sterimol/B4: 5.842  Sterimol/L: 14.8701 
 
 Surface and Volume Properties
  Accessible surface: 570.074  Positive charged surface: 375.88  Negative charged surface: 194.193  Volume: 293.625
  Hydrophobic surface: 370.82  Hydrophilic surface: 199.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03821564
PUBCHEM-ZINC06616317