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IBS-ZINC01889465

 MMsINC code: MMs01779882
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-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.76377 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: 0.032351  Sterimol/B1: 2.54883  Sterimol/B2: 2.61055  Sterimol/B3: 4.10495
  Sterimol/B4: 4.55859  Sterimol/L: 18.7867 
 
 Surface and Volume Properties
  Accessible surface: 528.723  Positive charged surface: 281.727  Negative charged surface: 246.995  Volume: 259.5
  Hydrophobic surface: 259.385  Hydrophilic surface: 269.338
 
 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


MMs01779883
IBS-ZINC01889465