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CHEMBRIDGE-ZINC01213968

 MMsINC code: MMs00689000
Type: Neutral
Formula: C20H27N4O2S+
SMILES:   s1c[n+](Cc2cnc(nc2N)C)c(C)c1CCOC(=O)C1C2CC(C1)CC2
InChI:   InChI=1/C20H27N4O2S/c1-12-18(5-6-26-20(25)17-8-14-3-4-15(17)7-14)27-11-24(12)10-16-9-22-13(2)23-19(16)21/h9,11,14-15,17H,3-8,10H2,1-2H3,(H2,21,22,23)/q+1/t14-,15+,17-/m1/s1

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Potential Energy
Epot(MMFF94)=85.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.528 g/mol  logS: -3.99653  SlogP: 2.86121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488786  Sterimol/B1: 3.06705  Sterimol/B2: 4.12714  Sterimol/B3: 4.64326
  Sterimol/B4: 5.64524  Sterimol/L: 19.8651 
 
 Surface and Volume Properties
  Accessible surface: 661.529  Positive charged surface: 469.911  Negative charged surface: 191.618  Volume: 368.875
  Hydrophobic surface: 524.812  Hydrophilic surface: 136.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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: no related molecules available.