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CHEMDIV-ZINC06802660

 MMsINC code: MMs01029742
Type: Neutral
Formula: C18H27N3OS
SMILES:   S1CCN(c2cc(ccc12)C(=O)NCC1N(CCC1)CC)CC
InChI:   InChI=1/C18H27N3OS/c1-3-20-9-5-6-15(20)13-19-18(22)14-7-8-17-16(12-14)21(4-2)10-11-23-17/h7-8,12,15H,3-6,9-11,13H2,1-2H3,(H,19,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.5 g/mol  logS: -3.73335  SlogP: 2.8327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726676  Sterimol/B1: 2.08861  Sterimol/B2: 2.59892  Sterimol/B3: 5.22804
  Sterimol/B4: 6.20752  Sterimol/L: 16.9533 
 
 Surface and Volume Properties
  Accessible surface: 590.028  Positive charged surface: 427.738  Negative charged surface: 162.29  Volume: 333.375
  Hydrophobic surface: 454.035  Hydrophilic surface: 135.993
 
 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


MMs01029743
CHEMDIV-ZINC06802660