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COMGENEX-ZINC04716986

 MMsINC code: MMs01154658
Type: Neutral
Formula: C19H35N3O2S
SMILES:   S1CC(NC12CCN(CC2)C(=O)CCCCCC)C(=O)NC(CC)C
InChI:   InChI=1/C19H35N3O2S/c1-4-6-7-8-9-17(23)22-12-10-19(11-13-22)21-16(14-25-19)18(24)20-15(3)5-2/h15-16,21H,4-14H2,1-3H3,(H,20,24)/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=38.7261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.574 g/mol  logS: -4.47189  SlogP: 2.8952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406974  Sterimol/B1: 3.51237  Sterimol/B2: 3.88803  Sterimol/B3: 4.97926
  Sterimol/B4: 5.10653  Sterimol/L: 22.235 
 
 Surface and Volume Properties
  Accessible surface: 694.138  Positive charged surface: 520.1  Negative charged surface: 174.037  Volume: 383.125
  Hydrophobic surface: 527.697  Hydrophilic surface: 166.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.