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IFLAB-ZINC03027743

 MMsINC code: MMs02004893
Type: Neutral
Formula: C14H21N3O5S2
SMILES:   s1cccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCC
InChI:   InChI=1/C14H21N3O5S2/c1-2-6-15-13(18)14(19)16-10-11-17(7-4-8-22-11)24(20,21)12-5-3-9-23-12/h3,5,9,11H,2,4,6-8,10H2,1H3,(H,15,18)(H,16,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=85.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.47 g/mol  logS: -2.51155  SlogP: 0.1276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955603  Sterimol/B1: 2.79016  Sterimol/B2: 4.91793  Sterimol/B3: 5.44061
  Sterimol/B4: 6.4761  Sterimol/L: 16.1153 
 
 Surface and Volume Properties
  Accessible surface: 596.143  Positive charged surface: 382.325  Negative charged surface: 213.818  Volume: 320
  Hydrophobic surface: 455.975  Hydrophilic surface: 140.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.