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NCID-ZINC01566440

 MMsINC code: MMs02227745
Type: Neutral
Formula: C14H19N5O2S2
SMILES:   s1cc(nc1-c1nc(sc1)CCNC(=O)C)C(=O)NCCCN
InChI:   InChI=1/C14H19N5O2S2/c1-9(20)16-6-3-12-18-11(8-22-12)14-19-10(7-23-14)13(21)17-5-2-4-15/h7-8H,2-6,15H2,1H3,(H,16,20)(H,17,21)

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Potential Energy
Epot(MMFF94)=30.7406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.471 g/mol  logS: -2.01756  SlogP: 1.02377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225052  Sterimol/B1: 3.02245  Sterimol/B2: 4.04222  Sterimol/B3: 4.24492
  Sterimol/B4: 5.96529  Sterimol/L: 21.2455 
 
 Surface and Volume Properties
  Accessible surface: 644.672  Positive charged surface: 405.623  Negative charged surface: 239.049  Volume: 318.125
  Hydrophobic surface: 447.894  Hydrophilic surface: 196.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02227746
NCID-ZINC01566440