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ASINEX-ZINC04901945

 MMsINC code: MMs00399258
Type: Ionized
Formula: C20H25N4O2S+
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)C[NH+]1CCN(CC1)c1ccccc1OC
InChI:   InChI=1/C20H24N4O2S/c1-13-14(2)27-20-18(13)19(25)21-17(22-20)12-23-8-10-24(11-9-23)15-6-4-5-7-16(15)26-3/h4-7H,8-12H2,1-3H3,(H,21,22,25)/p+1

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Potential Energy
Epot(MMFF94)=103.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -4.42479  SlogP: 1.55204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075224  Sterimol/B1: 3.61837  Sterimol/B2: 3.94376  Sterimol/B3: 4.89988
  Sterimol/B4: 5.49963  Sterimol/L: 19.0507 
 
 Surface and Volume Properties
  Accessible surface: 654.749  Positive charged surface: 461.828  Negative charged surface: 192.92  Volume: 371.25
  Hydrophobic surface: 555.175  Hydrophilic surface: 99.574
 
 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:


MMs00399257
ASINEX-ZINC04901945