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ASINEX-ZINC04861032

 MMsINC code: MMs00387728
Type: Neutral
Formula: C23H34N4O2S
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)CN1CCN(CC1)C(=O)C(C)C)C(C)(C)C
InChI:   InChI=1/C23H34N4O2S/c1-14(2)22(29)27-10-8-26(9-11-27)13-18-24-20(28)19-16-7-6-15(23(3,4)5)12-17(16)30-21(19)25-18/h14-15H,6-13H2,1-5H3,(H,24,25,28)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=117.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.617 g/mol  logS: -5.83036  SlogP: 3.47264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399475  Sterimol/B1: 2.42533  Sterimol/B2: 3.83333  Sterimol/B3: 3.83511
  Sterimol/B4: 8.44508  Sterimol/L: 20.0435 
 
 Surface and Volume Properties
  Accessible surface: 709.645  Positive charged surface: 505.342  Negative charged surface: 204.304  Volume: 423.625
  Hydrophobic surface: 516.413  Hydrophilic surface: 193.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs00387729
ASINEX-ZINC04861032