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IBS-ZINC01889463

 MMsINC code: MMs01779880
Type: Neutral
Formula: C11H11N3O5S2
SMILES:   S1C(CC(=O)Nc2sccn2)C(=O)N(CCC(O)=O)C1=O
InChI:   InChI=1/C11H11N3O5S2/c15-7(13-10-12-2-4-20-10)5-6-9(18)14(11(19)21-6)3-1-8(16)17/h2,4,6H,1,3,5H2,(H,16,17)(H,12,13,15)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-5.65731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.357 g/mol  logS: -2.46859  SlogP: 1.0104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379635  Sterimol/B1: 3.26787  Sterimol/B2: 3.4022  Sterimol/B3: 4.05802
  Sterimol/B4: 4.64676  Sterimol/L: 17.8754 
 
 Surface and Volume Properties
  Accessible surface: 523.962  Positive charged surface: 278.822  Negative charged surface: 245.14  Volume: 260.125
  Hydrophobic surface: 253.978  Hydrophilic surface: 269.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01779881
IBS-ZINC01889463