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CHEMDIV-ZINC00217875

 MMsINC code: MMs00842372
Type: Neutral
Formula: C14H29N3O3S
SMILES:   S(=O)(=O)(N(CC)CC)N1CCC(CC1)C(=O)NC(CC)C
InChI:   InChI=1/C14H29N3O3S/c1-5-12(4)15-14(18)13-8-10-17(11-9-13)21(19,20)16(6-2)7-3/h12-13H,5-11H2,1-4H3,(H,15,18)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=-18.5122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.47 g/mol  logS: -1.23949  SlogP: 1.1997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536467  Sterimol/B1: 2.37914  Sterimol/B2: 3.7323  Sterimol/B3: 3.73755
  Sterimol/B4: 6.55261  Sterimol/L: 16.2676 
 
 Surface and Volume Properties
  Accessible surface: 570.937  Positive charged surface: 407.902  Negative charged surface: 163.035  Volume: 316.125
  Hydrophobic surface: 407.331  Hydrophilic surface: 163.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.