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NCID-ZINC01701256

 MMsINC code: MMs02330827
Type: Neutral
Formula: C13H21N4O3PS
SMILES:   S=P(Nc1cc(ccc1)CC(N)C(O)=O)(NCCO)N1CC1
InChI:   InChI=1/C13H21N4O3PS/c14-12(13(19)20)9-10-2-1-3-11(8-10)16-21(22,15-4-7-18)17-5-6-17/h1-3,8,12,18H,4-7,9,14H2,(H,19,20)(H2,15,16,22)/t12-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.376 g/mol  logS: -1.01538  SlogP: 0.17487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104644  Sterimol/B1: 2.51766  Sterimol/B2: 4.99847  Sterimol/B3: 6.23957
  Sterimol/B4: 6.81115  Sterimol/L: 15.9352 
 
 Surface and Volume Properties
  Accessible surface: 581.233  Positive charged surface: 366.912  Negative charged surface: 214.321  Volume: 309
  Hydrophobic surface: 318.724  Hydrophilic surface: 262.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.