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COMGENEX-ZINC06740630

 MMsINC code: MMs01199465
Type: Neutral
Formula: C12H18N4O2S
SMILES:   s1c(cnc1NC(=O)CN(CC=C)C(=O)NCC)C
InChI:   InChI=1/C12H18N4O2S/c1-4-6-16(12(18)13-5-2)8-10(17)15-11-14-7-9(3)19-11/h4,7H,1,5-6,8H2,2-3H3,(H,13,18)(H,14,15,17)

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Potential Energy
Epot(MMFF94)=15.3762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.368 g/mol  logS: -2.10297  SlogP: 1.60752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609317  Sterimol/B1: 2.40224  Sterimol/B2: 2.70359  Sterimol/B3: 4.10591
  Sterimol/B4: 8.3304  Sterimol/L: 16.2164 
 
 Surface and Volume Properties
  Accessible surface: 547.742  Positive charged surface: 360.448  Negative charged surface: 187.293  Volume: 267.75
  Hydrophobic surface: 378.353  Hydrophilic surface: 169.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.