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PUBCHEM-ZINC06521412

 MMsINC code: MMs03779800
Type: Neutral
Formula: C10H13N5O3S
SMILES:   S1C(N2C=C(C)C(=O)NC2=O)C(N=[N+]=[N-])CC1CO
InChI:   InChI=1/C10H13N5O3S/c1-5-3-15(10(18)12-8(5)17)9-7(13-14-11)2-6(4-16)19-9/h3,6-7,9,16H,2,4H2,1H3,(H,12,17,18)/t6-,7-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.312 g/mol  logS: -1.51081  SlogP: 0.9448  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179411  Sterimol/B1: 3.02872  Sterimol/B2: 3.23798  Sterimol/B3: 4.70475
  Sterimol/B4: 6.54581  Sterimol/L: 13.254 
 
 Surface and Volume Properties
  Accessible surface: 466.081  Positive charged surface: 278.708  Negative charged surface: 187.374  Volume: 235.5
  Hydrophobic surface: 232.457  Hydrophilic surface: 233.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.