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PUBCHEM-ZINC06616315

 MMsINC code: MMs03821561
Type: Ionized
Formula: C14H23N4O2S+
SMILES:   s1cc(nc1C1[NH2+]CCC1)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)/p+1/t9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=31.2721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.43 g/mol  logS: -2.49185  SlogP: 0.2667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986392  Sterimol/B1: 3.32741  Sterimol/B2: 3.96952  Sterimol/B3: 4.64469
  Sterimol/B4: 6.82265  Sterimol/L: 15.4171 
 
 Surface and Volume Properties
  Accessible surface: 576.584  Positive charged surface: 402.929  Negative charged surface: 173.655  Volume: 302
  Hydrophobic surface: 354.528  Hydrophilic surface: 222.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03821560
PUBCHEM-ZINC06616315