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COMGENEX-ZINC04560309

 MMsINC code: MMs01146088
Type: Ionized
Formula: C17H29N4O2S+
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C1CCCC1)CCC[NH+](C)C)C
InChI:   InChI=1/C17H28N4O2S/c1-13-12-24-17(18-13)19-15(22)11-21(10-6-9-20(2)3)16(23)14-7-4-5-8-14/h12,14H,4-11H2,1-3H3,(H,18,19,22)/p+1

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Potential Energy
Epot(MMFF94)=33.6594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.511 g/mol  logS: -2.85288  SlogP: 0.94342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782122  Sterimol/B1: 2.24236  Sterimol/B2: 2.89925  Sterimol/B3: 4.53712
  Sterimol/B4: 11.1113  Sterimol/L: 17.3964 
 
 Surface and Volume Properties
  Accessible surface: 655.238  Positive charged surface: 495.721  Negative charged surface: 159.517  Volume: 356.625
  Hydrophobic surface: 515.929  Hydrophilic surface: 139.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01146087
COMGENEX-ZINC04560309