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IFLAB-ZINC04078115

 MMsINC code: MMs02013566
Type: Neutral
Formula: C13H17N5O2S3
SMILES:   s1c(nnc1SCC(=O)Nc1sccn1)NC(=O)C(CC)CC
InChI:   InChI=1/C13H17N5O2S3/c1-3-8(4-2)10(20)16-12-17-18-13(23-12)22-7-9(19)15-11-14-5-6-21-11/h5-6,8H,3-4,7H2,1-2H3,(H,14,15,19)(H,16,17,20)

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Potential Energy
Epot(MMFF94)=53.6966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.51 g/mol  logS: -6.05746  SlogP: 3.1001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271447  Sterimol/B1: 2.46425  Sterimol/B2: 2.84521  Sterimol/B3: 5.39392
  Sterimol/B4: 5.40975  Sterimol/L: 21.2198 
 
 Surface and Volume Properties
  Accessible surface: 623.209  Positive charged surface: 349.944  Negative charged surface: 273.265  Volume: 316.125
  Hydrophobic surface: 384.3  Hydrophilic surface: 238.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.