MMsINC Database Search


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MMsINC code: MMs01205997

Type: Ionized
Formula: C₁₉H₂₈N₅OS+

SMILES:

S(Cc1cc(ccc1)C(=O)NCC[NH+](C)C)c1nc(cc(n1)N(C)C)C

InChI:

InChI=1/C19H27N5OS/c1-14-11-17(24(4)5)22-19(21-14)26-13-15-7-6-8-16(12-15)18(25)20-9-10-23(2)3/h6-8,11-12H,9-10,13H2,1-5H3,(H,20,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2009 kcal/mol

Physical Properties
Molecular Weight: 374.533 g/mol	logS: -4.25047	SlogP: 1.28402	Reactive groups: 0

Topological Properties
Globularity: 0.0455824	Sterimol/B1: 2.48599	Sterimol/B2: 3.70428	Sterimol/B3: 5.61905
Sterimol/B4: 7.7104	Sterimol/L: 20.0373

Surface and Volume Properties
Accessible surface: 723.16	Positive charged surface: 568.192	Negative charged surface: 154.968	Volume: 384.25
Hydrophobic surface: 560.325	Hydrophilic surface: 162.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01205996
COMGENEX-ZINC06774006