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ASINEX-ZINC04848556

 MMsINC code: MMs00378944
Type: Ionized
Formula: C20H29N4O2S+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)C[NH+]1CCN(CC1)C(=O)C(C)(C)C
InChI:   InChI=1/C20H28N4O2S/c1-20(2,3)19(26)24-10-8-23(9-11-24)12-15-21-17(25)16-13-6-4-5-7-14(13)27-18(16)22-15/h4-12H2,1-3H3,(H,21,22,25)/p+1

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Potential Energy
Epot(MMFF94)=70.3645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.544 g/mol  logS: -3.94686  SlogP: 1.17344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561718  Sterimol/B1: 3.83009  Sterimol/B2: 3.83537  Sterimol/B3: 4.25817
  Sterimol/B4: 5.46141  Sterimol/L: 19.2113 
 
 Surface and Volume Properties
  Accessible surface: 657.541  Positive charged surface: 487.15  Negative charged surface: 170.392  Volume: 380.625
  Hydrophobic surface: 498.816  Hydrophilic surface: 158.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00378943
ASINEX-ZINC04848556