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CHEMDIV-ZINC07006058

 MMsINC code: MMs01071213
Type: Ionized
Formula: C18H27N6O2S+
SMILES:   s1c(nnc1-n1cccc1C(=O)NCCC[NH+]1CCOCC1)N1CCCC1
InChI:   InChI=1/C18H26N6O2S/c25-16(19-6-4-7-22-11-13-26-14-12-22)15-5-3-10-24(15)18-21-20-17(27-18)23-8-1-2-9-23/h3,5,10H,1-2,4,6-9,11-14H2,(H,19,25)/p+1

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Potential Energy
Epot(MMFF94)=49.8154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.52 g/mol  logS: -3.23151  SlogP: -0.036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045849  Sterimol/B1: 2.54128  Sterimol/B2: 3.8893  Sterimol/B3: 4.7712
  Sterimol/B4: 9.70435  Sterimol/L: 20.4624 
 
 Surface and Volume Properties
  Accessible surface: 690.317  Positive charged surface: 514.868  Negative charged surface: 175.449  Volume: 374.125
  Hydrophobic surface: 528.704  Hydrophilic surface: 161.613
 
 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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Parent related molecule:


MMs01071212
CHEMDIV-ZINC07006058