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PUBCHEM-ZINC04838390

 MMsINC code: MMs03177824
Type: Neutral
Formula: C13H21N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NCC(CCCC)CC
InChI:   InChI=1/C13H21N3O2S/c1-3-5-6-10(4-2)9-15-11(17)12(18)16-13-14-7-8-19-13/h7-8,10H,3-6,9H2,1-2H3,(H,15,17)(H,14,16,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=45.8012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.396 g/mol  logS: -4.02254  SlogP: 2.4142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505439  Sterimol/B1: 2.52159  Sterimol/B2: 3.08088  Sterimol/B3: 4.22069
  Sterimol/B4: 5.14412  Sterimol/L: 19.3588 
 
 Surface and Volume Properties
  Accessible surface: 551.294  Positive charged surface: 367.028  Negative charged surface: 184.266  Volume: 276.5
  Hydrophobic surface: 384.509  Hydrophilic surface: 166.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.