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CHEMDIV-ZINC06802680

 MMsINC code: MMs01029765
Type: Neutral
Formula: C19H27N3O2S
SMILES:   S1CC(=O)N(c2cccnc12)CCCC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C19H27N3O2S/c1-13-6-3-7-15(14(13)2)21-17(23)9-5-11-22-16-8-4-10-20-19(16)25-12-18(22)24/h4,8,10,13-15H,3,5-7,9,11-12H2,1-2H3,(H,21,23)/t13-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.51 g/mol  logS: -4.14873  SlogP: 3.2414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553615  Sterimol/B1: 3.65943  Sterimol/B2: 3.80734  Sterimol/B3: 3.83417
  Sterimol/B4: 6.16759  Sterimol/L: 18.4426 
 
 Surface and Volume Properties
  Accessible surface: 622.242  Positive charged surface: 429.798  Negative charged surface: 192.445  Volume: 351.625
  Hydrophobic surface: 450.271  Hydrophilic surface: 171.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.