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CHEMDIV-ZINC04729080

 MMsINC code: MMs00944506
Type: Neutral
Formula: C19H21N5O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ncccc1)c1cc2NC(=O)C(C)C(=O)Nc2cc1
InChI:   InChI=1/C19H21N5O4S/c1-13-18(25)21-15-6-5-14(12-16(15)22-19(13)26)29(27,28)24-10-8-23(9-11-24)17-4-2-3-7-20-17/h2-7,12-13H,8-11H2,1H3,(H,21,25)(H,22,26)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.474 g/mol  logS: -2.85886  SlogP: 1.1192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880383  Sterimol/B1: 2.53126  Sterimol/B2: 3.19056  Sterimol/B3: 6.07804
  Sterimol/B4: 6.48832  Sterimol/L: 18.8791 
 
 Surface and Volume Properties
  Accessible surface: 629.044  Positive charged surface: 398.82  Negative charged surface: 230.224  Volume: 362.75
  Hydrophobic surface: 406.628  Hydrophilic surface: 222.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.