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NIH-ZINC06577164

 MMsINC code: MMs02541438
Type: Neutral
Formula: C18H21N5O4S2
SMILES:   s1c2cc(OCC)ccc2nc1NC(=O)C1CCN(S(=O)(=O)c2nc[nH]c2)CC1
InChI:   InChI=1/C18H21N5O4S2/c1-2-27-13-3-4-14-15(9-13)28-18(21-14)22-17(24)12-5-7-23(8-6-12)29(25,26)16-10-19-11-20-16/h3-4,9-12H,2,5-8H2,1H3,(H,19,20)(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.529 g/mol  logS: -4.18365  SlogP: 2.4575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017877  Sterimol/B1: 3.39609  Sterimol/B2: 3.87321  Sterimol/B3: 3.96004
  Sterimol/B4: 4.40596  Sterimol/L: 23.579 
 
 Surface and Volume Properties
  Accessible surface: 686.255  Positive charged surface: 443.928  Negative charged surface: 242.327  Volume: 372
  Hydrophobic surface: 474.806  Hydrophilic surface: 211.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.