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CHEMDIV-ZINC04960046

 MMsINC code: MMs00973889
Type: Ionized
Formula: C19H34N4O2S+2
SMILES:   s1cccc1C([NH+]1CC[NH+](CC1)CC)C(NC(=O)C(=O)N(CC)CC)C
InChI:   InChI=1/C19H32N4O2S/c1-5-21-10-12-23(13-11-21)17(16-9-8-14-26-16)15(4)20-18(24)19(25)22(6-2)7-3/h8-9,14-15,17H,5-7,10-13H2,1-4H3,(H,20,24)/p+2/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.573 g/mol  logS: -2.60894  SlogP: -0.9389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114792  Sterimol/B1: 2.86755  Sterimol/B2: 2.98603  Sterimol/B3: 6.18608
  Sterimol/B4: 8.73864  Sterimol/L: 18.3646 
 
 Surface and Volume Properties
  Accessible surface: 670.335  Positive charged surface: 474.073  Negative charged surface: 196.262  Volume: 397.125
  Hydrophobic surface: 503.836  Hydrophilic surface: 166.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00973888
CHEMDIV-ZINC04960046