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NCID-ZINC04896540

 MMsINC code: MMs02413615
Type: Neutral
Formula: C10H15N3O4S
SMILES:   S1CC2N(N=O)C(=O)NC2C1CCCCC(O)=O
InChI:   InChI=1/C10H15N3O4S/c14-8(15)4-2-1-3-7-9-6(5-18-7)13(12-17)10(16)11-9/h6-7,9H,1-5H2,(H,11,16)(H,14,15)/t6-,7-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=43.8631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.313 g/mol  logS: -1.81031  SlogP: 1.1906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682488  Sterimol/B1: 2.482  Sterimol/B2: 2.6154  Sterimol/B3: 4.34248
  Sterimol/B4: 6.18304  Sterimol/L: 15.5236 
 
 Surface and Volume Properties
  Accessible surface: 466.871  Positive charged surface: 281.073  Negative charged surface: 185.799  Volume: 229.875
  Hydrophobic surface: 269.955  Hydrophilic surface: 196.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02413616
NCID-ZINC04896540