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NCID-ZINC01658944

 MMsINC code: MMs02296682
Type: Neutral
Formula: C16H17N3O7S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)COc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H17N3O7S/c1-16(2)12(15(22)23)18-13(21)11(14(18)27-16)17-10(20)7-26-9-5-3-8(4-6-9)19(24)25/h3-6,11-12,14H,7H2,1-2H3,(H,17,20)(H,22,23)/t11-,12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.392 g/mol  logS: -4.28519  SlogP: 0.6053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038016  Sterimol/B1: 2.523  Sterimol/B2: 2.79125  Sterimol/B3: 5.23358
  Sterimol/B4: 5.33475  Sterimol/L: 19.9251 
 
 Surface and Volume Properties
  Accessible surface: 622.717  Positive charged surface: 282.236  Negative charged surface: 316.143  Volume: 327.75
  Hydrophobic surface: 292.536  Hydrophilic surface: 330.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02296683
NCID-ZINC01658944