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PUBCHEM-ZINC02047694

 MMsINC code: MMs02865517
Type: Neutral
Formula: C11H20N2O4S
SMILES:   S=CCNC(=O)CCNC(=O)C(O)C(CO)(C)C
InChI:   InChI=1/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h6,9,14,16H,3-5,7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=52.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.357 g/mol  logS: -1.30366  SlogP: -1.012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743039  Sterimol/B1: 2.4139  Sterimol/B2: 2.94407  Sterimol/B3: 4.81834
  Sterimol/B4: 5.64001  Sterimol/L: 17.2456 
 
 Surface and Volume Properties
  Accessible surface: 515.81  Positive charged surface: 327.325  Negative charged surface: 188.485  Volume: 258.25
  Hydrophobic surface: 223.229  Hydrophilic surface: 292.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.