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PUBCHEM-ZINC06119322

 MMsINC code: MMs03548303
Type: Ionized
Formula: C10H9N4O3S3-
SMILES:   s1cnnc1SCC=1CSC2N(C(=O)C2N)C=1C(=O)[O-]
InChI:   InChI=1/C10H10N4O3S3/c11-5-7(15)14-6(9(16)17)4(1-18-8(5)14)2-19-10-13-12-3-20-10/h3,5,8H,1-2,11H2,(H,16,17)/p-1/t5-,8+/m1/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=64.8378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.405 g/mol  logS: -4.10997  SlogP: -1.1234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670825  Sterimol/B1: 3.45102  Sterimol/B2: 3.86628  Sterimol/B3: 4.2144
  Sterimol/B4: 4.39676  Sterimol/L: 15.8821 
 
 Surface and Volume Properties
  Accessible surface: 501.297  Positive charged surface: 188.039  Negative charged surface: 281.78  Volume: 254.5
  Hydrophobic surface: 151.738  Hydrophilic surface: 349.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03548302
PUBCHEM-ZINC06119322