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ENAMINE-ZINC03571982

 MMsINC code: MMs01514206
Type: Neutral
Formula: C22H27N4O3S2+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)C[NH+]1CCN(S(=O)(=O)c2ccc(cc2)C)CC1
InChI:   InChI=1/C22H26N4O3S2/c1-15-6-8-16(9-7-15)31(28,29)26-12-10-25(11-13-26)14-19-23-21(27)20-17-4-2-3-5-18(17)30-22(20)24-19/h6-9H,2-5,10-14H2,1H3,(H,23,24,27)/p+1

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Potential Energy
Epot(MMFF94)=63.6412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.615 g/mol  logS: -5.44943  SlogP: 1.29806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585263  Sterimol/B1: 2.04392  Sterimol/B2: 3.66228  Sterimol/B3: 4.55643
  Sterimol/B4: 8.3505  Sterimol/L: 19.0047 
 
 Surface and Volume Properties
  Accessible surface: 698.387  Positive charged surface: 468.145  Negative charged surface: 230.242  Volume: 420.25
  Hydrophobic surface: 543.76  Hydrophilic surface: 154.627
 
 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


MMs01514207
ENAMINE-ZINC03571982