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PUBCHEM-ZINC03801412

 MMsINC code: MMs03076697
Type: Neutral
Formula: C14H20N6O2S
SMILES:   S1C(CO)C(O)CC1n1c2nc(nc(N3CCCC3)c2nc1)N
InChI:   InChI=1/C14H20N6O2S/c15-14-17-12(19-3-1-2-4-19)11-13(18-14)20(7-16-11)10-5-8(22)9(6-21)23-10/h7-10,21-22H,1-6H2,(H2,15,17,18)/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.42 g/mol  logS: -3.29776  SlogP: 0.4615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558593  Sterimol/B1: 2.52645  Sterimol/B2: 3.59888  Sterimol/B3: 3.94072
  Sterimol/B4: 7.72746  Sterimol/L: 15.1842 
 
 Surface and Volume Properties
  Accessible surface: 545.761  Positive charged surface: 445.177  Negative charged surface: 100.584  Volume: 302.5
  Hydrophobic surface: 330.763  Hydrophilic surface: 214.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.