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ENAMINE-ZINC03536701

 MMsINC code: MMs01496502
Type: Neutral
Formula: C15H19N5O2S2
SMILES:   s1c(nnc1SCC(=O)NC(=O)NC(C)C)NCc1ccccc1
InChI:   InChI=1/C15H19N5O2S2/c1-10(2)17-13(22)18-12(21)9-23-15-20-19-14(24-15)16-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,19)(H2,17,18,21,22)

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Potential Energy
Epot(MMFF94)=24.1676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.482 g/mol  logS: -5.56611  SlogP: 2.7429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194909  Sterimol/B1: 2.36973  Sterimol/B2: 2.9615  Sterimol/B3: 4.19066
  Sterimol/B4: 5.0184  Sterimol/L: 23.4406 
 
 Surface and Volume Properties
  Accessible surface: 662.502  Positive charged surface: 381.388  Negative charged surface: 281.114  Volume: 332.125
  Hydrophobic surface: 412.185  Hydrophilic surface: 250.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.