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PUBCHEM-ZINC02014314

 MMsINC code: MMs02851025
Type: Neutral
Formula: C12H19N5O2S
SMILES:   S(CCN(C)C)c1nc2N(C)C(=O)N(C)C(=O)c2n1C
InChI:   InChI=1/C12H19N5O2S/c1-14(2)6-7-20-11-13-9-8(15(11)3)10(18)17(5)12(19)16(9)4/h6-7H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.06231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.383 g/mol  logS: -2.20936  SlogP: 1.0748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277182  Sterimol/B1: 1.98297  Sterimol/B2: 3.10804  Sterimol/B3: 3.13956
  Sterimol/B4: 8.26743  Sterimol/L: 16.1547 
 
 Surface and Volume Properties
  Accessible surface: 535.553  Positive charged surface: 454.25  Negative charged surface: 81.3031  Volume: 275.25
  Hydrophobic surface: 410.914  Hydrophilic surface: 124.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02851026
PUBCHEM-ZINC02014314