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CHEMDIV-ZINC04562704

 MMsINC code: MMs00937059
Type: Ionized
Formula: C20H30N5O3S+
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NCCCC(=O)NCC[NH+](C)C)C2=O
InChI:   InChI=1/C20H29N5O3S/c1-24(2)11-10-22-16(26)8-5-9-21-17(27)12-25-13-23-19-18(20(25)28)14-6-3-4-7-15(14)29-19/h13H,3-12H2,1-2H3,(H,21,27)(H,22,26)/p+1

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Potential Energy
Epot(MMFF94)=18.3998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.558 g/mol  logS: -3.33789  SlogP: -0.10046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203883  Sterimol/B1: 3.30761  Sterimol/B2: 3.72374  Sterimol/B3: 4.64447
  Sterimol/B4: 6.03392  Sterimol/L: 22.7113 
 
 Surface and Volume Properties
  Accessible surface: 746.96  Positive charged surface: 590.662  Negative charged surface: 156.297  Volume: 403.875
  Hydrophobic surface: 531.017  Hydrophilic surface: 215.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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MMs00937058
CHEMDIV-ZINC04562704