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IFLAB-ZINC04941600

 MMsINC code: MMs02068764
Type: Neutral
Formula: C17H21N5O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCCN(C)C)C1
InChI:   InChI=1/C17H21N5O2S/c1-21(2)9-8-18-16(23)17(24)19-15-13-10-25-11-14(13)20-22(15)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,18,23)(H,19,24)

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Potential Energy
Epot(MMFF94)=135.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.454 g/mol  logS: -3.36336  SlogP: 1.7682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414699  Sterimol/B1: 2.05939  Sterimol/B2: 4.57332  Sterimol/B3: 5.29675
  Sterimol/B4: 7.86541  Sterimol/L: 17.0121 
 
 Surface and Volume Properties
  Accessible surface: 632.383  Positive charged surface: 430.894  Negative charged surface: 201.489  Volume: 337
  Hydrophobic surface: 475.621  Hydrophilic surface: 156.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02068765
IFLAB-ZINC04941600