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PUBCHEM-ZINC05116690

 MMsINC code: MMs03204392
Type: Ionized
Formula: C20H33N4O3S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCC1CCCC1)CC[NH+]1CCOCC1)C
InChI:   InChI=1/C20H32N4O3S/c1-16-15-28-20(21-16)22-18(25)14-24(9-8-23-10-12-27-13-11-23)19(26)7-6-17-4-2-3-5-17/h15,17H,2-14H2,1H3,(H,21,22,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.575 g/mol  logS: -4.28648  SlogP: 1.10412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683827  Sterimol/B1: 3.26601  Sterimol/B2: 4.45597  Sterimol/B3: 5.70619
  Sterimol/B4: 9.06466  Sterimol/L: 18.1262 
 
 Surface and Volume Properties
  Accessible surface: 727.425  Positive charged surface: 549.967  Negative charged surface: 177.458  Volume: 406.625
  Hydrophobic surface: 604.325  Hydrophilic surface: 123.1
 
 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:


MMs03204391
PUBCHEM-ZINC05116690