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CHEMDIV-ZINC03027372

 MMsINC code: MMs00904608
Type: Ionized
Formula: C21H33N4O2S+
SMILES:   S1c2c(NC(=O)C1N1CCCCC1)cc(cc2)C(=O)NCC[NH+](CCCC)C
InChI:   InChI=1/C21H32N4O2S/c1-3-4-11-24(2)14-10-22-19(26)16-8-9-18-17(15-16)23-20(27)21(28-18)25-12-6-5-7-13-25/h8-9,15,21H,3-7,10-14H2,1-2H3,(H,22,26)(H,23,27)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.587 g/mol  logS: -4.35381  SlogP: 1.5874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498135  Sterimol/B1: 3.62273  Sterimol/B2: 4.61473  Sterimol/B3: 4.82096
  Sterimol/B4: 4.86092  Sterimol/L: 22.2584 
 
 Surface and Volume Properties
  Accessible surface: 729.915  Positive charged surface: 551.163  Negative charged surface: 178.752  Volume: 409.375
  Hydrophobic surface: 539.302  Hydrophilic surface: 190.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00904607
CHEMDIV-ZINC03027372