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PUBCHEM-ZINC05157321

 MMsINC code: MMs03213771
Type: Neutral
Formula: C12H21N3O3S
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)NCCO
InChI:   InChI=1/C12H21N3O3S/c16-6-5-13-10(17)4-2-1-3-9-11-8(7-19-9)14-12(18)15-11/h8-9,11,16H,1-7H2,(H,13,17)(H2,14,15,18)/t8-,9-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=29.1307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.384 g/mol  logS: -1.35115  SlogP: -0.1793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382134  Sterimol/B1: 2.34873  Sterimol/B2: 2.61439  Sterimol/B3: 3.9863
  Sterimol/B4: 6.10665  Sterimol/L: 17.1546 
 
 Surface and Volume Properties
  Accessible surface: 538.169  Positive charged surface: 409.461  Negative charged surface: 128.708  Volume: 265.875
  Hydrophobic surface: 302.739  Hydrophilic surface: 235.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.