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COMGENEX-ZINC04461325

 MMsINC code: MMs01140827
Type: Neutral
Formula: C20H28N4O4S
SMILES:   S1CC(NC12CCN(CC2)C(=O)c1cc([N+](=O)[O-])c(cc1)C)C(=O)NC(CC)C
InChI:   InChI=1/C20H28N4O4S/c1-4-14(3)21-18(25)16-12-29-20(22-16)7-9-23(10-8-20)19(26)15-6-5-13(2)17(11-15)24(27)28/h5-6,11,14,16,22H,4,7-10,12H2,1-3H3,(H,21,25)/t14-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=109.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.534 g/mol  logS: -4.92048  SlogP: 2.45522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515781  Sterimol/B1: 2.4618  Sterimol/B2: 5.07616  Sterimol/B3: 5.09832
  Sterimol/B4: 5.90774  Sterimol/L: 19.9383 
 
 Surface and Volume Properties
  Accessible surface: 686.233  Positive charged surface: 412.672  Negative charged surface: 273.561  Volume: 390.375
  Hydrophobic surface: 468.106  Hydrophilic surface: 218.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.