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PUBCHEM-ZINC03870361

 MMsINC code: MMs03079503
Type: Ionized
Formula: C19H18N5O3S2-
SMILES:   s1c(ccc1/C(=N\C(=O)C(CCc1ccccc1)CS)/C(=O)[O-])Cn1nnnc1
InChI:   InChI=1/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/p-1/b21-17+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=77.2546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.517 g/mol  logS: -5.08977  SlogP: 1.29367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180079  Sterimol/B1: 3.53921  Sterimol/B2: 4.14501  Sterimol/B3: 4.3872
  Sterimol/B4: 8.79174  Sterimol/L: 14.6739 
 
 Surface and Volume Properties
  Accessible surface: 620.415  Positive charged surface: 301.499  Negative charged surface: 296.819  Volume: 381.125
  Hydrophobic surface: 406.195  Hydrophilic surface: 214.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  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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MMs03079502
PUBCHEM-ZINC03870361