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NIH-ZINC06576652

 MMsINC code: MMs02540811
Type: Neutral
Formula: C12H24N4O5S2
SMILES:   S(=O)(=O)(N1C2NC(=O)NC2N(S(=O)(=O)CCCC)C1)CCCC
InChI:   InChI=1/C12H24N4O5S2/c1-3-5-7-22(18,19)15-9-16(23(20,21)8-6-4-2)11-10(15)13-12(17)14-11/h10-11H,3-9H2,1-2H3,(H2,13,14,17)/t10-,11+

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Potential Energy
Epot(MMFF94)=-63.5836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.479 g/mol  logS: -1.22545  SlogP: -0.2137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484601  Sterimol/B1: 2.456  Sterimol/B2: 3.9978  Sterimol/B3: 4.08614
  Sterimol/B4: 8.29238  Sterimol/L: 18.4385 
 
 Surface and Volume Properties
  Accessible surface: 602.104  Positive charged surface: 384.776  Negative charged surface: 217.328  Volume: 313.875
  Hydrophobic surface: 341.986  Hydrophilic surface: 260.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.