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ENAMINE-ZINC03539050

 MMsINC code: MMs01497804
Type: Neutral
Formula: C21H25N4O3S2+
SMILES:   s1c2CCCCc2c2c1N=C(NC2=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChI:   InChI=1/C21H24N4O3S2/c26-20-19-16-8-4-5-9-17(16)29-21(19)23-18(22-20)14-24-10-12-25(13-11-24)30(27,28)15-6-2-1-3-7-15/h1-3,6-7H,4-5,8-14H2,(H,22,23,26)/p+1

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Potential Energy
Epot(MMFF94)=61.5914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.588 g/mol  logS: -4.97551  SlogP: 0.98964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616083  Sterimol/B1: 2.55292  Sterimol/B2: 3.57926  Sterimol/B3: 4.817
  Sterimol/B4: 6.83061  Sterimol/L: 18.1908 
 
 Surface and Volume Properties
  Accessible surface: 676.013  Positive charged surface: 449.805  Negative charged surface: 226.208  Volume: 399
  Hydrophobic surface: 521.562  Hydrophilic surface: 154.451
 
 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: 1
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Ions/Tautomers related molecules


MMs01497805
ENAMINE-ZINC03539050