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PUBCHEM-ZINC03067493

 MMsINC code: MMs02988811
Type: Neutral
Formula: C11H17N3O2S
SMILES:   S1CCC(CC1(C)C)C=1C(=O)NC(=O)NC=1N
InChI:   InChI=1/C11H17N3O2S/c1-11(2)5-6(3-4-17-11)7-8(12)13-10(16)14-9(7)15/h6H,3-5H2,1-2H3,(H4,12,13,14,15,16)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=2.80738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.342 g/mol  logS: -2.42392  SlogP: 0.9179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262217  Sterimol/B1: 3.01506  Sterimol/B2: 3.13379  Sterimol/B3: 5.26295
  Sterimol/B4: 5.56863  Sterimol/L: 12.7024 
 
 Surface and Volume Properties
  Accessible surface: 429.773  Positive charged surface: 287.919  Negative charged surface: 141.854  Volume: 230.125
  Hydrophobic surface: 172.742  Hydrophilic surface: 257.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.