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PUBCHEM-ZINC03869709

 MMsINC code: MMs03078834
Type: Neutral
Formula: C10H17N3O2S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)N
InChI:   InChI=1/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/t6-,7+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=30.7323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.331 g/mol  logS: -1.65968  SlogP: 0.1975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065316  Sterimol/B1: 2.47149  Sterimol/B2: 2.52922  Sterimol/B3: 4.00463
  Sterimol/B4: 6.29163  Sterimol/L: 14.5386 
 
 Surface and Volume Properties
  Accessible surface: 457.985  Positive charged surface: 327.12  Negative charged surface: 130.865  Volume: 222.625
  Hydrophobic surface: 196.052  Hydrophilic surface: 261.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.