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ENAMINE-ZINC04997324

 MMsINC code: MMs01573839
Type: Neutral
Formula: C14H17N5O2S2
SMILES:   s1c(nnc1SC(C(=O)NC(=O)NC)C)NCc1ccccc1
InChI:   InChI=1/C14H17N5O2S2/c1-9(11(20)17-12(21)15-2)22-14-19-18-13(23-14)16-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,16,18)(H2,15,17,20,21)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=26.0079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.455 g/mol  logS: -5.2389  SlogP: 2.3528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218676  Sterimol/B1: 2.37745  Sterimol/B2: 2.43436  Sterimol/B3: 4.98606
  Sterimol/B4: 5.40204  Sterimol/L: 22.0201 
 
 Surface and Volume Properties
  Accessible surface: 627.332  Positive charged surface: 373.713  Negative charged surface: 253.619  Volume: 315
  Hydrophobic surface: 402.62  Hydrophilic surface: 224.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.