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NCID-ZINC04990443

 MMsINC code: MMs02424549
Type: Neutral
Formula: C10H13N5O4S
SMILES:   S=C1NC(=Nc2n(cnc12)C1OCC(O)C(O)C1O)N
InChI:   InChI=1/C10H13N5O4S/c11-10-13-7-4(8(20)14-10)12-2-15(7)9-6(18)5(17)3(16)1-19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)/t3-,5-,6+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.311 g/mol  logS: -1.91894  SlogP: -2.185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128087  Sterimol/B1: 3.13761  Sterimol/B2: 3.77579  Sterimol/B3: 4.00251
  Sterimol/B4: 6.23627  Sterimol/L: 12.1186 
 
 Surface and Volume Properties
  Accessible surface: 463.302  Positive charged surface: 305.22  Negative charged surface: 158.081  Volume: 240.5
  Hydrophobic surface: 127.32  Hydrophilic surface: 335.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.