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CHEMDIV-ZINC05107495

 MMsINC code: MMs00989527
Type: Neutral
Formula: C20H27N3OS
SMILES:   s1c2c(nc1N1CC(CCC1)C(=O)NC1CCCC1)c(cc(c2)C)C
InChI:   InChI=1/C20H27N3OS/c1-13-10-14(2)18-17(11-13)25-20(22-18)23-9-5-6-15(12-23)19(24)21-16-7-3-4-8-16/h10-11,15-16H,3-9,12H2,1-2H3,(H,21,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=83.4074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.522 g/mol  logS: -4.67088  SlogP: 4.18834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453401  Sterimol/B1: 2.09952  Sterimol/B2: 2.76626  Sterimol/B3: 4.04715
  Sterimol/B4: 9.61581  Sterimol/L: 16.6202 
 
 Surface and Volume Properties
  Accessible surface: 644.161  Positive charged surface: 450.358  Negative charged surface: 193.802  Volume: 355
  Hydrophobic surface: 580.403  Hydrophilic surface: 63.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.