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CHEMDIV-ZINC04971758

 MMsINC code: MMs00976491
Type: Ionized
Formula: C21H25N4O3S+
SMILES:   s1c2CCCCc2c2c1N=C1N(C=CC=C1C(=O)NCC[NH+]1CCOCC1)C2=O
InChI:   InChI=1/C21H24N4O3S/c26-19(22-7-9-24-10-12-28-13-11-24)15-5-3-8-25-18(15)23-20-17(21(25)27)14-4-1-2-6-16(14)29-20/h3,5,8H,1-2,4,6-7,9-13H2,(H,22,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -4.41365  SlogP: 0.59764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303584  Sterimol/B1: 2.56712  Sterimol/B2: 3.23113  Sterimol/B3: 3.61463
  Sterimol/B4: 9.89141  Sterimol/L: 18.7428 
 
 Surface and Volume Properties
  Accessible surface: 667.247  Positive charged surface: 489.794  Negative charged surface: 177.453  Volume: 382.625
  Hydrophobic surface: 549.89  Hydrophilic surface: 117.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00976490
CHEMDIV-ZINC04971758