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CHEMBLOCK-ZINC02178080

 MMsINC code: MMs00529776
Type: Neutral
Formula: C18H21N5O2S2
SMILES:   S(CCNS(=O)(=O)c1ccc(cc1)C)c1nnnn1-c1cc(ccc1C)C
InChI:   InChI=1/C18H21N5O2S2/c1-13-5-8-16(9-6-13)27(24,25)19-10-11-26-18-20-21-22-23(18)17-12-14(2)4-7-15(17)3/h4-9,12,19H,10-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=72.8383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.531 g/mol  logS: -5.4171  SlogP: 2.65816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046529  Sterimol/B1: 3.11865  Sterimol/B2: 3.22576  Sterimol/B3: 4.75792
  Sterimol/B4: 8.01105  Sterimol/L: 17.4816 
 
 Surface and Volume Properties
  Accessible surface: 673.207  Positive charged surface: 345.146  Negative charged surface: 294.534  Volume: 364.5
  Hydrophobic surface: 530.883  Hydrophilic surface: 142.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.