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OTAVA-ZINC01942395

 MMsINC code: MMs02571704
Type: Ionized
Formula: C20H23N4O2S+
SMILES:   s1cc(c2c1N=CN(CC(=O)N1CC[NH+](CC1)C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C20H22N4O2S/c1-14-3-5-15(6-4-14)16-12-27-19-18(16)20(26)24(13-21-19)11-17(25)23-9-7-22(2)8-10-23/h3-6,12-13H,7-11H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.496 g/mol  logS: -4.93597  SlogP: 1.19602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669884  Sterimol/B1: 2.12884  Sterimol/B2: 3.43009  Sterimol/B3: 3.93208
  Sterimol/B4: 10.3272  Sterimol/L: 16.1342 
 
 Surface and Volume Properties
  Accessible surface: 652.214  Positive charged surface: 451.884  Negative charged surface: 200.33  Volume: 368.125
  Hydrophobic surface: 518.722  Hydrophilic surface: 133.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02571703
OTAVA-ZINC01942395