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CHEMDIV-ZINC06802904

 MMsINC code: MMs01030010
Type: Neutral
Formula: C20H29N3O2S
SMILES:   S1CC(=O)N(c2c1nc(cc2C)C)CCCC(=O)NC1CCCCCC1
InChI:   InChI=1/C20H29N3O2S/c1-14-12-15(2)21-20-19(14)23(18(25)13-26-20)11-7-10-17(24)22-16-8-5-3-4-6-9-16/h12,16H,3-11,13H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=108.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.537 g/mol  logS: -4.42082  SlogP: 3.75634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950126  Sterimol/B1: 2.28025  Sterimol/B2: 4.58535  Sterimol/B3: 6.19002
  Sterimol/B4: 7.41117  Sterimol/L: 17.8558 
 
 Surface and Volume Properties
  Accessible surface: 663.215  Positive charged surface: 458.753  Negative charged surface: 204.461  Volume: 369.125
  Hydrophobic surface: 535.282  Hydrophilic surface: 127.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.