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COMGENEX-ZINC04569528

 MMsINC code: MMs01147033
Type: Ionized
Formula: C19H35N4O2S+
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(CC(C)(C)C)C)CCC[NH+](C)C
InChI:   InChI=1/C19H34N4O2S/c1-15(13-19(2,3)4)12-17(25)23(10-7-9-22(5)6)14-16(24)21-18-20-8-11-26-18/h8,11,15H,7,9-10,12-14H2,1-6H3,(H,20,21,24)/p+1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=43.6206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.581 g/mol  logS: -4.50064  SlogP: 1.9072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119143  Sterimol/B1: 2.15169  Sterimol/B2: 4.41188  Sterimol/B3: 5.84257
  Sterimol/B4: 10.9642  Sterimol/L: 15.3489 
 
 Surface and Volume Properties
  Accessible surface: 719.267  Positive charged surface: 537.683  Negative charged surface: 181.584  Volume: 401.875
  Hydrophobic surface: 513.127  Hydrophilic surface: 206.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs01147032
COMGENEX-ZINC04569528