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CHEMDIV-ZINC06739024

 MMsINC code: MMs01007408
Type: Neutral
Formula: C16H21N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)NCCCC)CS(=O)(=O)C2
InChI:   InChI=1/C16H21N3O3S2/c1-2-3-7-17-15(20)11-5-4-6-12(8-11)18-16-19-13-9-24(21,22)10-14(13)23-16/h4-6,8,13-14H,2-3,7,9-10H2,1H3,(H,17,20)(H,18,19)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=61.7797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.494 g/mol  logS: -4.32876  SlogP: 1.8968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234328  Sterimol/B1: 3.2152  Sterimol/B2: 3.25255  Sterimol/B3: 3.79648
  Sterimol/B4: 7.62875  Sterimol/L: 18.6922 
 
 Surface and Volume Properties
  Accessible surface: 630.168  Positive charged surface: 380.82  Negative charged surface: 249.347  Volume: 325.5
  Hydrophobic surface: 416.761  Hydrophilic surface: 213.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.