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IBS-ZINC02094774

 MMsINC code: MMs01783261
Type: Neutral
Formula: C15H18N4O6S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC=C1C(=O)N(C)C(=O)N(C)C1=O
InChI:   InChI=1/C15H18N4O6S/c1-15(2)8(13(23)24)19-11(22)7(12(19)26-15)16-5-6-9(20)17(3)14(25)18(4)10(6)21/h5,7-8,12,16H,1-4H3,(H,23,24)/t7-,8+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.397 g/mol  logS: -2.25204  SlogP: -0.9742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553287  Sterimol/B1: 3.16424  Sterimol/B2: 4.10448  Sterimol/B3: 5.12417
  Sterimol/B4: 5.25073  Sterimol/L: 16.4225 
 
 Surface and Volume Properties
  Accessible surface: 574.323  Positive charged surface: 348.733  Negative charged surface: 202.53  Volume: 317.125
  Hydrophobic surface: 292.087  Hydrophilic surface: 282.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01783262
IBS-ZINC02094774