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PUBCHEM-ZINC04781948

 MMsINC code: MMs03170816
Type: Ionized
Formula: C20H35N4O3S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(CCCC)CC)CC[NH+]1CCOCC1)C
InChI:   InChI=1/C20H34N4O3S/c1-4-6-7-17(5-2)19(26)24(9-8-23-10-12-27-13-11-23)14-18(25)22-20-21-16(3)15-28-20/h15,17H,4-14H2,1-3H3,(H,21,22,25)/p+1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=68.3658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.591 g/mol  logS: -4.07507  SlogP: 1.35012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106184  Sterimol/B1: 2.16672  Sterimol/B2: 3.13925  Sterimol/B3: 5.67088
  Sterimol/B4: 11.5831  Sterimol/L: 17.835 
 
 Surface and Volume Properties
  Accessible surface: 746.992  Positive charged surface: 552.827  Negative charged surface: 194.165  Volume: 418.625
  Hydrophobic surface: 589.214  Hydrophilic surface: 157.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03170815
PUBCHEM-ZINC04781948