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ENAMINE-ZINC03343587

 MMsINC code: MMs01384652
Type: Ionized
Formula: C23H27N4O2S+
SMILES:   s1c2CCCc2c2c1nc(nc2NCc1cc2OCOc2cc1)C[NH+]1CCCCC1
InChI:   InChI=1/C23H26N4O2S/c1-2-9-27(10-3-1)13-20-25-22(21-16-5-4-6-19(16)30-23(21)26-20)24-12-15-7-8-17-18(11-15)29-14-28-17/h7-8,11H,1-6,9-10,12-14H2,(H,24,25,26)/p+1

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Potential Energy
Epot(MMFF94)=56.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.561 g/mol  logS: -5.39001  SlogP: 3.62234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954483  Sterimol/B1: 2.42411  Sterimol/B2: 4.25127  Sterimol/B3: 5.76392
  Sterimol/B4: 10.1693  Sterimol/L: 15.1338 
 
 Surface and Volume Properties
  Accessible surface: 698.55  Positive charged surface: 511.743  Negative charged surface: 181.149  Volume: 402.375
  Hydrophobic surface: 583.91  Hydrophilic surface: 114.64
 
 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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MMs01384651
ENAMINE-ZINC03343587