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NCID-ZINC05742719

 MMsINC code: MMs02493615
Type: Neutral
Formula: C12H17N5O3S2
SMILES:   S=C1NC(=Nc2n(cnc12)C1OC(CSCC)C(O)C1O)N
InChI:   InChI=1/C12H17N5O3S2/c1-2-22-3-5-7(18)8(19)11(20-5)17-4-14-6-9(17)15-12(13)16-10(6)21/h4-5,7-8,11,18-19H,2-3H2,1H3,(H3,13,15,16,21)/t5-,7+,8+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.432 g/mol  logS: -3.44057  SlogP: -0.4242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805724  Sterimol/B1: 2.89217  Sterimol/B2: 3.56516  Sterimol/B3: 4.92634
  Sterimol/B4: 6.39715  Sterimol/L: 16.7971 
 
 Surface and Volume Properties
  Accessible surface: 571.509  Positive charged surface: 385.169  Negative charged surface: 186.34  Volume: 291.625
  Hydrophobic surface: 242.758  Hydrophilic surface: 328.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.