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ACROSORGANICS-ZINC02043206

 MMsINC code: MMs00012780
Type: Neutral
Formula: C12H15N3O2S
SMILES:   S(=O)(=O)(NCCNC)c1c2c(ccc1)cncc2
InChI:   InChI=1/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.337 g/mol  logS: -1.60954  SlogP: 0.7325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164408  Sterimol/B1: 2.31769  Sterimol/B2: 4.77107  Sterimol/B3: 5.01661
  Sterimol/B4: 6.04941  Sterimol/L: 13.1738 
 
 Surface and Volume Properties
  Accessible surface: 471.312  Positive charged surface: 328.459  Negative charged surface: 135.24  Volume: 242.625
  Hydrophobic surface: 356.036  Hydrophilic surface: 115.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00012781
ACROSORGANICS-ZINC02043206