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ENAMINE-ZINC03572113

 MMsINC code: MMs01514336
Type: Neutral
Formula: C23H29N4O3S2+
SMILES:   s1c2CCCc2c2c1N=C(NC2=O)C[NH+]1CCN(S(=O)(=O)c2ccc(cc2)C(C)C)C
C1
InChI:   InChI=1/C23H28N4O3S2/c1-15(2)16-6-8-17(9-7-16)32(29,30)27-12-10-26(11-13-27)14-20-24-22(28)21-18-4-3-5-19(18)31-23(21)25-20/h6-9,15H,3-5,10-14H2,1-2H3,(H,24,25,28)/p+1

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Potential Energy
Epot(MMFF94)=83.0885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.642 g/mol  logS: -5.96465  SlogP: 1.72294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625054  Sterimol/B1: 3.24608  Sterimol/B2: 3.33218  Sterimol/B3: 4.72654
  Sterimol/B4: 8.60887  Sterimol/L: 19.8259 
 
 Surface and Volume Properties
  Accessible surface: 722.426  Positive charged surface: 488.318  Negative charged surface: 234.107  Volume: 435.375
  Hydrophobic surface: 528.554  Hydrophilic surface: 193.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs01514337
ENAMINE-ZINC03572113