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OTAVA-ZINC05374009

 MMsINC code: MMs02594168
Type: Ionized
Formula: C13H12N3O4S2-
SMILES:   S1\C(=C\c2ccn(c2)C)\C(=O)N(C(CC(=O)N)C(=O)[O-])C1=S
InChI:   InChI=1/C13H13N3O4S2/c1-15-3-2-7(6-15)4-9-11(18)16(13(21)22-9)8(12(19)20)5-10(14)17/h2-4,6,8H,5H2,1H3,(H2,14,17)(H,19,20)/p-1/b9-4+/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.388 g/mol  logS: -2.99195  SlogP: -0.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107203  Sterimol/B1: 3.33443  Sterimol/B2: 4.05893  Sterimol/B3: 5.30102
  Sterimol/B4: 5.76851  Sterimol/L: 14.9808 
 
 Surface and Volume Properties
  Accessible surface: 540.12  Positive charged surface: 265.18  Negative charged surface: 274.94  Volume: 283
  Hydrophobic surface: 214.301  Hydrophilic surface: 325.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02594167
OTAVA-ZINC05374009