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CHEMDIV-ZINC04959891

 MMsINC code: MMs00973809
Type: Ionized
Formula: C18H33N5O2S+2
SMILES:   s1cccc1C([NH+]1CCN(CC1)C)C(NC(=O)C(=O)NCC[NH+](C)C)C
InChI:   InChI=1/C18H31N5O2S/c1-14(20-18(25)17(24)19-7-8-21(2)3)16(15-6-5-13-26-15)23-11-9-22(4)10-12-23/h5-6,13-14,16H,7-12H2,1-4H3,(H,19,24)(H,20,25)/p+2/t14-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.561 g/mol  logS: -1.63119  SlogP: -2.5196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635384  Sterimol/B1: 2.1413  Sterimol/B2: 4.38308  Sterimol/B3: 6.30803
  Sterimol/B4: 6.8392  Sterimol/L: 19.7595 
 
 Surface and Volume Properties
  Accessible surface: 690.487  Positive charged surface: 557.952  Negative charged surface: 132.535  Volume: 392.125
  Hydrophobic surface: 524.11  Hydrophilic surface: 166.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs00973808
CHEMDIV-ZINC04959891