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NCID-ZINC01644017

 MMsINC code: MMs02285246
Type: Neutral
Formula: C12H20N6O2S
SMILES:   S(C)c1nc(nc2n(cnc12)CCN(CCO)CCO)N
InChI:   InChI=1/C12H20N6O2S/c1-21-11-9-10(15-12(13)16-11)18(8-14-9)3-2-17(4-6-19)5-7-20/h8,19-20H,2-7H2,1H3,(H2,13,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.398 g/mol  logS: -2.51404  SlogP: -0.3166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669388  Sterimol/B1: 3.16333  Sterimol/B2: 4.23303  Sterimol/B3: 4.5691
  Sterimol/B4: 5.00679  Sterimol/L: 16.3111 
 
 Surface and Volume Properties
  Accessible surface: 557.043  Positive charged surface: 440.178  Negative charged surface: 116.865  Volume: 286.125
  Hydrophobic surface: 320.523  Hydrophilic surface: 236.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02285247
NCID-ZINC01644017