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NCID-ZINC01631355

 MMsINC code: MMs02276331
Type: Neutral
Formula: C18H21N5O3S2
SMILES:   S(C)c1ncnc2n(cnc12)C1OCCCC1NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C18H21N5O3S2/c1-12-5-7-13(8-6-12)28(24,25)22-14-4-3-9-26-18(14)23-11-21-15-16(23)19-10-20-17(15)27-2/h5-8,10-11,14,18,22H,3-4,9H2,1-2H3/t14-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=50.2381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.53 g/mol  logS: -5.3806  SlogP: 2.60822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209813  Sterimol/B1: 2.33937  Sterimol/B2: 3.28128  Sterimol/B3: 6.38327
  Sterimol/B4: 8.80957  Sterimol/L: 15.1743 
 
 Surface and Volume Properties
  Accessible surface: 593.854  Positive charged surface: 385.247  Negative charged surface: 208.606  Volume: 367.75
  Hydrophobic surface: 440.403  Hydrophilic surface: 153.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.