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ENAMINE-ZINC03535763

 MMsINC code: MMs01496033
Type: Neutral
Formula: C15H21N5OS
SMILES:   S(C(C(=O)Nc1ccc(cc1)C(CC)C)C)c1nc([nH]n1)N
InChI:   InChI=1/C15H21N5OS/c1-4-9(2)11-5-7-12(8-6-11)17-13(21)10(3)22-15-18-14(16)19-20-15/h5-10H,4H2,1-3H3,(H,17,21)(H3,16,18,19,20)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=65.3944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.433 g/mol  logS: -6.27236  SlogP: 3.0197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361355  Sterimol/B1: 3.24206  Sterimol/B2: 3.34255  Sterimol/B3: 4.19095
  Sterimol/B4: 4.57815  Sterimol/L: 20.3911 
 
 Surface and Volume Properties
  Accessible surface: 591.877  Positive charged surface: 386.806  Negative charged surface: 205.071  Volume: 304.875
  Hydrophobic surface: 301.943  Hydrophilic surface: 289.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.