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NCID-ZINC04897079

 MMsINC code: MMs02414107
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-/m1/s1

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Potential Energy
Epot(MMFF94)=53.8784 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: 0.0814582  Sterimol/B1: 3.03873  Sterimol/B2: 3.31417  Sterimol/B3: 4.37429
  Sterimol/B4: 7.89597  Sterimol/L: 18.1638 
 
 Surface and Volume Properties
  Accessible surface: 635.979  Positive charged surface: 406.463  Negative charged surface: 229.516  Volume: 367
  Hydrophobic surface: 467.815  Hydrophilic surface: 168.164
 
 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.