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NCID-ZINC01849804

 MMsINC code: MMs02371505
Type: Neutral
Formula: C15H21N5O2S2
SMILES:   s1cc(nc1-c1nc(sc1)CCNC(=O)C)C(=O)NCCCCN
InChI:   InChI=1/C15H21N5O2S2/c1-10(21)17-7-4-13-19-12(9-23-13)15-20-11(8-24-15)14(22)18-6-3-2-5-16/h8-9H,2-7,16H2,1H3,(H,17,21)(H,18,22)

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Potential Energy
Epot(MMFF94)=31.9505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.498 g/mol  logS: -2.21933  SlogP: 1.41387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197157  Sterimol/B1: 3.03263  Sterimol/B2: 3.56115  Sterimol/B3: 4.21896
  Sterimol/B4: 6.47019  Sterimol/L: 22.5158 
 
 Surface and Volume Properties
  Accessible surface: 677.591  Positive charged surface: 430.805  Negative charged surface: 246.786  Volume: 337
  Hydrophobic surface: 479.305  Hydrophilic surface: 198.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02371506
NCID-ZINC01849804