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COMGENEX-ZINC04925308

 MMsINC code: MMs01169768
Type: Neutral
Formula: C18H30N4O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCC1CCCC1)CCCN(C)C
InChI:   InChI=1/C18H30N4O2S/c1-21(2)11-5-12-22(14-16(23)20-18-19-10-13-25-18)17(24)9-8-15-6-3-4-7-15/h10,13,15H,3-9,11-12,14H2,1-2H3,(H,19,20,23)

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Potential Energy
Epot(MMFF94)=60.2865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.53 g/mol  logS: -3.90777  SlogP: 2.8323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733817  Sterimol/B1: 2.28737  Sterimol/B2: 2.74345  Sterimol/B3: 4.63484
  Sterimol/B4: 11.1234  Sterimol/L: 17.9537 
 
 Surface and Volume Properties
  Accessible surface: 682.13  Positive charged surface: 531.105  Negative charged surface: 151.025  Volume: 369.25
  Hydrophobic surface: 581.421  Hydrophilic surface: 100.709
 
 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


MMs01169769
COMGENEX-ZINC04925308