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COMGENEX-ZINC04927265

 MMsINC code: MMs01170303
Type: Neutral
Formula: C19H32N4O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCC1CCCC1)CCCN(C)C)C
InChI:   InChI=1/C19H32N4O2S/c1-15-14-26-19(20-15)21-17(24)13-23(12-6-11-22(2)3)18(25)10-9-16-7-4-5-8-16/h14,16H,4-13H2,1-3H3,(H,20,21,24)

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Potential Energy
Epot(MMFF94)=61.7561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.557 g/mol  logS: -4.22116  SlogP: 3.14072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557884  Sterimol/B1: 3.67349  Sterimol/B2: 3.71104  Sterimol/B3: 4.75585
  Sterimol/B4: 8.82967  Sterimol/L: 18.9972 
 
 Surface and Volume Properties
  Accessible surface: 718.614  Positive charged surface: 546.774  Negative charged surface: 171.841  Volume: 385.875
  Hydrophobic surface: 618.433  Hydrophilic surface: 100.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01170304
COMGENEX-ZINC04927265